Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications

Abstract Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crys...
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Autor*in:	Jehan, Aiman [verfasserIn] Husain, Mudasser Rahman, Nasir Tirth, Vineet Sfina, Nourreddine Elhadi, Muawya Shah, Saima Ahmad Azzouz-Rached, Ahmed Uzair, Muhammad Khan, Aurangzeb Khan, Saima Naz

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Structural properties Optical properties Electronic properties Elastic properties WIEN2K

Anmerkung:	© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. 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: Optical and quantum electronics - Dordrecht [u.a.] : Springer Science + Business Media B.V, 1969, 56(2023), 2 vom: 14. Dez.
Übergeordnetes Werk:	volume:56 ; year:2023 ; number:2 ; day:14 ; month:12

Links:	Volltext

DOI / URN:	10.1007/s11082-023-05750-4

Katalog-ID:	SPR054083850

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520			\|a Abstract Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of $ LiXF_{3} $ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and $ LiHgF_{3} $ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for $ LiCdF_{3} $ and $ LiHgF_{3} $, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes.
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author_variant	a j aj m h mh n r nr v t vt n s ns m e me s a s sa sas a a r aar m u mu a k ak s n k sn snk
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allfields	10.1007/s11082-023-05750-4 doi (DE-627)SPR054083850 (SPR)s11082-023-05750-4-e DE-627 ger DE-627 rakwb eng Jehan, Aiman verfasserin aut Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. 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 Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of $ LiXF_{3} $ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and $ LiHgF_{3} $ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for $ LiCdF_{3} $ and $ LiHgF_{3} $, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes. Structural properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Electronic properties (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 WIEN2K (dpeaa)DE-He213 Husain, Mudasser aut Rahman, Nasir aut Tirth, Vineet aut Sfina, Nourreddine aut Elhadi, Muawya aut Shah, Saima Ahmad aut Azzouz-Rached, Ahmed aut Uzair, Muhammad aut Khan, Aurangzeb aut Khan, Saima Naz aut Enthalten in Optical and quantum electronics Dordrecht [u.a.] : Springer Science + Business Media B.V, 1969 56(2023), 2 vom: 14. Dez. (DE-627)312693869 (DE-600)2000642-1 1572-817X nnns volume:56 year:2023 number:2 day:14 month:12 https://dx.doi.org/10.1007/s11082-023-05750-4 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_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_206 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_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 56 2023 2 14 12
spelling	10.1007/s11082-023-05750-4 doi (DE-627)SPR054083850 (SPR)s11082-023-05750-4-e DE-627 ger DE-627 rakwb eng Jehan, Aiman verfasserin aut Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. 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 Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of $ LiXF_{3} $ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and $ LiHgF_{3} $ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for $ LiCdF_{3} $ and $ LiHgF_{3} $, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes. Structural properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Electronic properties (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 WIEN2K (dpeaa)DE-He213 Husain, Mudasser aut Rahman, Nasir aut Tirth, Vineet aut Sfina, Nourreddine aut Elhadi, Muawya aut Shah, Saima Ahmad aut Azzouz-Rached, Ahmed aut Uzair, Muhammad aut Khan, Aurangzeb aut Khan, Saima Naz aut Enthalten in Optical and quantum electronics Dordrecht [u.a.] : Springer Science + Business Media B.V, 1969 56(2023), 2 vom: 14. Dez. (DE-627)312693869 (DE-600)2000642-1 1572-817X nnns volume:56 year:2023 number:2 day:14 month:12 https://dx.doi.org/10.1007/s11082-023-05750-4 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_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_206 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_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 56 2023 2 14 12
allfields_unstemmed	10.1007/s11082-023-05750-4 doi (DE-627)SPR054083850 (SPR)s11082-023-05750-4-e DE-627 ger DE-627 rakwb eng Jehan, Aiman verfasserin aut Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. 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 Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of $ LiXF_{3} $ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and $ LiHgF_{3} $ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for $ LiCdF_{3} $ and $ LiHgF_{3} $, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes. Structural properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Electronic properties (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 WIEN2K (dpeaa)DE-He213 Husain, Mudasser aut Rahman, Nasir aut Tirth, Vineet aut Sfina, Nourreddine aut Elhadi, Muawya aut Shah, Saima Ahmad aut Azzouz-Rached, Ahmed aut Uzair, Muhammad aut Khan, Aurangzeb aut Khan, Saima Naz aut Enthalten in Optical and quantum electronics Dordrecht [u.a.] : Springer Science + Business Media B.V, 1969 56(2023), 2 vom: 14. Dez. (DE-627)312693869 (DE-600)2000642-1 1572-817X nnns volume:56 year:2023 number:2 day:14 month:12 https://dx.doi.org/10.1007/s11082-023-05750-4 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_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_206 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_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 56 2023 2 14 12
allfieldsGer	10.1007/s11082-023-05750-4 doi (DE-627)SPR054083850 (SPR)s11082-023-05750-4-e DE-627 ger DE-627 rakwb eng Jehan, Aiman verfasserin aut Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. 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 Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of $ LiXF_{3} $ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and $ LiHgF_{3} $ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for $ LiCdF_{3} $ and $ LiHgF_{3} $, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes. Structural properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Electronic properties (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 WIEN2K (dpeaa)DE-He213 Husain, Mudasser aut Rahman, Nasir aut Tirth, Vineet aut Sfina, Nourreddine aut Elhadi, Muawya aut Shah, Saima Ahmad aut Azzouz-Rached, Ahmed aut Uzair, Muhammad aut Khan, Aurangzeb aut Khan, Saima Naz aut Enthalten in Optical and quantum electronics Dordrecht [u.a.] : Springer Science + Business Media B.V, 1969 56(2023), 2 vom: 14. Dez. (DE-627)312693869 (DE-600)2000642-1 1572-817X nnns volume:56 year:2023 number:2 day:14 month:12 https://dx.doi.org/10.1007/s11082-023-05750-4 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_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_206 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_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 56 2023 2 14 12
allfieldsSound	10.1007/s11082-023-05750-4 doi (DE-627)SPR054083850 (SPR)s11082-023-05750-4-e DE-627 ger DE-627 rakwb eng Jehan, Aiman verfasserin aut Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. 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 Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of $ LiXF_{3} $ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and $ LiHgF_{3} $ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for $ LiCdF_{3} $ and $ LiHgF_{3} $, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes. Structural properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Electronic properties (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 WIEN2K (dpeaa)DE-He213 Husain, Mudasser aut Rahman, Nasir aut Tirth, Vineet aut Sfina, Nourreddine aut Elhadi, Muawya aut Shah, Saima Ahmad aut Azzouz-Rached, Ahmed aut Uzair, Muhammad aut Khan, Aurangzeb aut Khan, Saima Naz aut Enthalten in Optical and quantum electronics Dordrecht [u.a.] : Springer Science + Business Media B.V, 1969 56(2023), 2 vom: 14. Dez. (DE-627)312693869 (DE-600)2000642-1 1572-817X nnns volume:56 year:2023 number:2 day:14 month:12 https://dx.doi.org/10.1007/s11082-023-05750-4 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_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_206 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_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 56 2023 2 14 12
language	English
source	Enthalten in Optical and quantum electronics 56(2023), 2 vom: 14. Dez. volume:56 year:2023 number:2 day:14 month:12
sourceStr	Enthalten in Optical and quantum electronics 56(2023), 2 vom: 14. Dez. volume:56 year:2023 number:2 day:14 month:12
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Structural properties Optical properties Electronic properties Elastic properties WIEN2K
isfreeaccess_bool	false
container_title	Optical and quantum electronics
authorswithroles_txt_mv	Jehan, Aiman @@aut@@ Husain, Mudasser @@aut@@ Rahman, Nasir @@aut@@ Tirth, Vineet @@aut@@ Sfina, Nourreddine @@aut@@ Elhadi, Muawya @@aut@@ Shah, Saima Ahmad @@aut@@ Azzouz-Rached, Ahmed @@aut@@ Uzair, Muhammad @@aut@@ Khan, Aurangzeb @@aut@@ Khan, Saima Naz @@aut@@
publishDateDaySort_date	2023-12-14T00:00:00Z
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author	Jehan, Aiman
spellingShingle	Jehan, Aiman misc Structural properties misc Optical properties misc Electronic properties misc Elastic properties misc WIEN2K Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications
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topic_title	Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications Structural properties (dpeaa)DE-He213 Optical properties (dpeaa)DE-He213 Electronic properties (dpeaa)DE-He213 Elastic properties (dpeaa)DE-He213 WIEN2K (dpeaa)DE-He213
topic	misc Structural properties misc Optical properties misc Electronic properties misc Elastic properties misc WIEN2K
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title	Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications
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title_full	Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications
author_sort	Jehan, Aiman
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author_browse	Jehan, Aiman Husain, Mudasser Rahman, Nasir Tirth, Vineet Sfina, Nourreddine Elhadi, Muawya Shah, Saima Ahmad Azzouz-Rached, Ahmed Uzair, Muhammad Khan, Aurangzeb Khan, Saima Naz
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doi_str_mv	10.1007/s11082-023-05750-4
title_sort	investigating the structural, elastic, and optoelectronic properties of $ lixf_{3} $ (x = cd, hg) using the dft approach for high-energy applications
title_auth	Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications
abstract	Abstract Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of $ LiXF_{3} $ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and $ LiHgF_{3} $ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for $ LiCdF_{3} $ and $ LiHgF_{3} $, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. 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 Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of $ LiXF_{3} $ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and $ LiHgF_{3} $ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for $ LiCdF_{3} $ and $ LiHgF_{3} $, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. 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 Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of $ LiXF_{3} $ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and $ LiHgF_{3} $ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for $ LiCdF_{3} $ and $ LiHgF_{3} $, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023. 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	Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications
url	https://dx.doi.org/10.1007/s11082-023-05750-4
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Investigating the structural, elastic, and optoelectronic properties of $ LiXF_{3} $ (X = Cd, Hg) using the DFT approach for high-energy applications

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