Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect

Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defect...
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Autor*in:	Tarawneh, Khaldoun [verfasserIn] Shukri, Abdullah Atef Al-Khatatbeh, Yahya

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	Penta-graphene B-doping N-doping magnetic properties electronic properties DFT

Anmerkung:	© The Minerals, Metals & Materials Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Übergeordnetes Werk:	Enthalten in: Journal of electronic materials - Warrendale, Pa : TMS, 1972, 52(2022), 3 vom: 30. Dez., Seite 1990-1998
Übergeordnetes Werk:	volume:52 ; year:2022 ; number:3 ; day:30 ; month:12 ; pages:1990-1998

Links:	Volltext

DOI / URN:	10.1007/s11664-022-10158-z

Katalog-ID:	SPR049268538

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520			\|a Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic.
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912			\|a GBV_ILN_138
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912			\|a GBV_ILN_152
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_171
912			\|a GBV_ILN_187
912			\|a GBV_ILN_213
912			\|a GBV_ILN_224
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912			\|a GBV_ILN_250
912			\|a GBV_ILN_281
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_636
912			\|a GBV_ILN_702
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912			\|a GBV_ILN_2003
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912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2031
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2037
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2039
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2057
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2093
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2107
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
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912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2119
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2144
912			\|a GBV_ILN_2147
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allfields	10.1007/s11664-022-10158-z doi (DE-627)SPR049268538 (SPR)s11664-022-10158-z-e DE-627 ger DE-627 rakwb eng Tarawneh, Khaldoun verfasserin (orcid)0000-0002-6144-6984 aut Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic. Penta-graphene (dpeaa)DE-He213 B-doping (dpeaa)DE-He213 N-doping (dpeaa)DE-He213 magnetic properties (dpeaa)DE-He213 electronic properties (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Shukri, Abdullah Atef aut Al-Khatatbeh, Yahya aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 52(2022), 3 vom: 30. Dez., Seite 1990-1998 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:52 year:2022 number:3 day:30 month:12 pages:1990-1998 https://dx.doi.org/10.1007/s11664-022-10158-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 52 2022 3 30 12 1990-1998
spelling	10.1007/s11664-022-10158-z doi (DE-627)SPR049268538 (SPR)s11664-022-10158-z-e DE-627 ger DE-627 rakwb eng Tarawneh, Khaldoun verfasserin (orcid)0000-0002-6144-6984 aut Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic. Penta-graphene (dpeaa)DE-He213 B-doping (dpeaa)DE-He213 N-doping (dpeaa)DE-He213 magnetic properties (dpeaa)DE-He213 electronic properties (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Shukri, Abdullah Atef aut Al-Khatatbeh, Yahya aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 52(2022), 3 vom: 30. Dez., Seite 1990-1998 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:52 year:2022 number:3 day:30 month:12 pages:1990-1998 https://dx.doi.org/10.1007/s11664-022-10158-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 52 2022 3 30 12 1990-1998
allfields_unstemmed	10.1007/s11664-022-10158-z doi (DE-627)SPR049268538 (SPR)s11664-022-10158-z-e DE-627 ger DE-627 rakwb eng Tarawneh, Khaldoun verfasserin (orcid)0000-0002-6144-6984 aut Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic. Penta-graphene (dpeaa)DE-He213 B-doping (dpeaa)DE-He213 N-doping (dpeaa)DE-He213 magnetic properties (dpeaa)DE-He213 electronic properties (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Shukri, Abdullah Atef aut Al-Khatatbeh, Yahya aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 52(2022), 3 vom: 30. Dez., Seite 1990-1998 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:52 year:2022 number:3 day:30 month:12 pages:1990-1998 https://dx.doi.org/10.1007/s11664-022-10158-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 52 2022 3 30 12 1990-1998
allfieldsGer	10.1007/s11664-022-10158-z doi (DE-627)SPR049268538 (SPR)s11664-022-10158-z-e DE-627 ger DE-627 rakwb eng Tarawneh, Khaldoun verfasserin (orcid)0000-0002-6144-6984 aut Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic. Penta-graphene (dpeaa)DE-He213 B-doping (dpeaa)DE-He213 N-doping (dpeaa)DE-He213 magnetic properties (dpeaa)DE-He213 electronic properties (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Shukri, Abdullah Atef aut Al-Khatatbeh, Yahya aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 52(2022), 3 vom: 30. Dez., Seite 1990-1998 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:52 year:2022 number:3 day:30 month:12 pages:1990-1998 https://dx.doi.org/10.1007/s11664-022-10158-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 52 2022 3 30 12 1990-1998
allfieldsSound	10.1007/s11664-022-10158-z doi (DE-627)SPR049268538 (SPR)s11664-022-10158-z-e DE-627 ger DE-627 rakwb eng Tarawneh, Khaldoun verfasserin (orcid)0000-0002-6144-6984 aut Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic. Penta-graphene (dpeaa)DE-He213 B-doping (dpeaa)DE-He213 N-doping (dpeaa)DE-He213 magnetic properties (dpeaa)DE-He213 electronic properties (dpeaa)DE-He213 DFT (dpeaa)DE-He213 Shukri, Abdullah Atef aut Al-Khatatbeh, Yahya aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 52(2022), 3 vom: 30. Dez., Seite 1990-1998 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:52 year:2022 number:3 day:30 month:12 pages:1990-1998 https://dx.doi.org/10.1007/s11664-022-10158-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 52 2022 3 30 12 1990-1998
language	English
source	Enthalten in Journal of electronic materials 52(2022), 3 vom: 30. Dez., Seite 1990-1998 volume:52 year:2022 number:3 day:30 month:12 pages:1990-1998
sourceStr	Enthalten in Journal of electronic materials 52(2022), 3 vom: 30. Dez., Seite 1990-1998 volume:52 year:2022 number:3 day:30 month:12 pages:1990-1998
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Penta-graphene B-doping N-doping magnetic properties electronic properties DFT
isfreeaccess_bool	false
container_title	Journal of electronic materials
authorswithroles_txt_mv	Tarawneh, Khaldoun @@aut@@ Shukri, Abdullah Atef @@aut@@ Al-Khatatbeh, Yahya @@aut@@
publishDateDaySort_date	2022-12-30T00:00:00Z
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language_de	englisch
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author	Tarawneh, Khaldoun
spellingShingle	Tarawneh, Khaldoun misc Penta-graphene misc B-doping misc N-doping misc magnetic properties misc electronic properties misc DFT Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect
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topic_title	Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect Penta-graphene (dpeaa)DE-He213 B-doping (dpeaa)DE-He213 N-doping (dpeaa)DE-He213 magnetic properties (dpeaa)DE-He213 electronic properties (dpeaa)DE-He213 DFT (dpeaa)DE-He213
topic	misc Penta-graphene misc B-doping misc N-doping misc magnetic properties misc electronic properties misc DFT
topic_unstemmed	misc Penta-graphene misc B-doping misc N-doping misc magnetic properties misc electronic properties misc DFT
topic_browse	misc Penta-graphene misc B-doping misc N-doping misc magnetic properties misc electronic properties misc DFT
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title	Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect
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title_full	Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect
author_sort	Tarawneh, Khaldoun
journal	Journal of electronic materials
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author_browse	Tarawneh, Khaldoun Shukri, Abdullah Atef Al-Khatatbeh, Yahya
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title_sort	ab initio investigation of boron- and nitrogen-doped penta-graphene in the presence of a vacancy defect
title_auth	Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect
abstract	Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic. © The Minerals, Metals & Materials Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
abstractGer	Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic. © The Minerals, Metals & Materials Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
abstract_unstemmed	Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic. © The Minerals, Metals & Materials Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
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title_short	Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect
url	https://dx.doi.org/10.1007/s11664-022-10158-z
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up_date	2024-07-04T00:06:35.510Z
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract In this work, we present a spin-polarized density functional theory study on the structural, electronic, and magnetic properties of a penta-graphene (PG) sheet with substitutional doping of the boron or nitrogen (B/N) atom combined with a vacancy defect. In all cases, we consider the defective sites of the sp2-hybridized carbon (C) atom from the top monolayer of the PG composite layer. Our analysis of band structure and density of states calculations shows that the band gap of the pure PG can be engineered within the range of 0.55–0.98 eV, depending on the defect type and location. Further investigation of the band structures shows that B/N doping and a single vacancy defect of the PG sheet consistently produce an intermediate excitation state through the forbidden band, which improves the conductivity of the sheet. The magnetic moments are investigated by using Mulliken population analysis and checked by visualizing the spin-polarized charge density; it is found that B/N-doped PG with and without the existence of vacancies are spin-polarized, in contrast to the vacancy defect, which remains symmetric and nonmagnetic.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Penta-graphene</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">B-doping</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">N-doping</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">magnetic properties</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">electronic properties</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">DFT</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Shukri, Abdullah Atef</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Al-Khatatbeh, Yahya</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Journal of electronic materials</subfield><subfield code="d">Warrendale, Pa : TMS, 1972</subfield><subfield code="g">52(2022), 3 vom: 30. 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Ab Initio Investigation of Boron- and Nitrogen-Doped Penta-graphene in the Presence of a Vacancy Defect

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