First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N)

Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson p...
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Autor*in:	Dadsetani, M. [verfasserIn] Omidi, A. R.

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2015

Schlagwörter:	Optical properties organic materials ab initio calculations

Anmerkung:	© The Minerals, Metals & Materials Society 2015

Übergeordnetes Werk:	Enthalten in: Journal of electronic materials - Warrendale, Pa : TMS, 1972, 44(2015), 12 vom: 05. Okt., Seite 4940-4952
Übergeordnetes Werk:	volume:44 ; year:2015 ; number:12 ; day:05 ; month:10 ; pages:4940-4952

Links:	Volltext

DOI / URN:	10.1007/s11664-015-4060-6

Katalog-ID:	SPR021520267

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520			\|a Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2).
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matchkey_str	article:1543186X:2015----::ispicpesuyfiernnnierpiapoeteo2
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publishDate	2015
allfields	10.1007/s11664-015-4060-6 doi (DE-627)SPR021520267 (SPR)s11664-015-4060-6-e DE-627 ger DE-627 rakwb eng Dadsetani, M. verfasserin aut First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N) 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2015 Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2). Optical properties (dpeaa)DE-He213 organic materials (dpeaa)DE-He213 ab initio calculations (dpeaa)DE-He213 Omidi, A. R. aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 44(2015), 12 vom: 05. Okt., Seite 4940-4952 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:44 year:2015 number:12 day:05 month:10 pages:4940-4952 https://dx.doi.org/10.1007/s11664-015-4060-6 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 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_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 44 2015 12 05 10 4940-4952
spelling	10.1007/s11664-015-4060-6 doi (DE-627)SPR021520267 (SPR)s11664-015-4060-6-e DE-627 ger DE-627 rakwb eng Dadsetani, M. verfasserin aut First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N) 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2015 Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2). Optical properties (dpeaa)DE-He213 organic materials (dpeaa)DE-He213 ab initio calculations (dpeaa)DE-He213 Omidi, A. R. aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 44(2015), 12 vom: 05. Okt., Seite 4940-4952 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:44 year:2015 number:12 day:05 month:10 pages:4940-4952 https://dx.doi.org/10.1007/s11664-015-4060-6 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 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_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 44 2015 12 05 10 4940-4952
allfields_unstemmed	10.1007/s11664-015-4060-6 doi (DE-627)SPR021520267 (SPR)s11664-015-4060-6-e DE-627 ger DE-627 rakwb eng Dadsetani, M. verfasserin aut First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N) 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2015 Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2). Optical properties (dpeaa)DE-He213 organic materials (dpeaa)DE-He213 ab initio calculations (dpeaa)DE-He213 Omidi, A. R. aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 44(2015), 12 vom: 05. Okt., Seite 4940-4952 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:44 year:2015 number:12 day:05 month:10 pages:4940-4952 https://dx.doi.org/10.1007/s11664-015-4060-6 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 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_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 44 2015 12 05 10 4940-4952
allfieldsGer	10.1007/s11664-015-4060-6 doi (DE-627)SPR021520267 (SPR)s11664-015-4060-6-e DE-627 ger DE-627 rakwb eng Dadsetani, M. verfasserin aut First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N) 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2015 Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2). Optical properties (dpeaa)DE-He213 organic materials (dpeaa)DE-He213 ab initio calculations (dpeaa)DE-He213 Omidi, A. R. aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 44(2015), 12 vom: 05. Okt., Seite 4940-4952 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:44 year:2015 number:12 day:05 month:10 pages:4940-4952 https://dx.doi.org/10.1007/s11664-015-4060-6 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 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_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 44 2015 12 05 10 4940-4952
allfieldsSound	10.1007/s11664-015-4060-6 doi (DE-627)SPR021520267 (SPR)s11664-015-4060-6-e DE-627 ger DE-627 rakwb eng Dadsetani, M. verfasserin aut First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N) 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Minerals, Metals & Materials Society 2015 Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2). Optical properties (dpeaa)DE-He213 organic materials (dpeaa)DE-He213 ab initio calculations (dpeaa)DE-He213 Omidi, A. R. aut Enthalten in Journal of electronic materials Warrendale, Pa : TMS, 1972 44(2015), 12 vom: 05. Okt., Seite 4940-4952 (DE-627)324918739 (DE-600)2032868-0 1543-186X nnns volume:44 year:2015 number:12 day:05 month:10 pages:4940-4952 https://dx.doi.org/10.1007/s11664-015-4060-6 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 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_2116 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_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 44 2015 12 05 10 4940-4952
language	English
source	Enthalten in Journal of electronic materials 44(2015), 12 vom: 05. Okt., Seite 4940-4952 volume:44 year:2015 number:12 day:05 month:10 pages:4940-4952
sourceStr	Enthalten in Journal of electronic materials 44(2015), 12 vom: 05. Okt., Seite 4940-4952 volume:44 year:2015 number:12 day:05 month:10 pages:4940-4952
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Optical properties organic materials ab initio calculations
isfreeaccess_bool	false
container_title	Journal of electronic materials
authorswithroles_txt_mv	Dadsetani, M. @@aut@@ Omidi, A. R. @@aut@@
publishDateDaySort_date	2015-10-05T00:00:00Z
hierarchy_top_id	324918739
id	SPR021520267
language_de	englisch
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author	Dadsetani, M.
spellingShingle	Dadsetani, M. misc Optical properties misc organic materials misc ab initio calculations First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N)
authorStr	Dadsetani, M.
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topic_title	First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N) Optical properties (dpeaa)DE-He213 organic materials (dpeaa)DE-He213 ab initio calculations (dpeaa)DE-He213
topic	misc Optical properties misc organic materials misc ab initio calculations
topic_unstemmed	misc Optical properties misc organic materials misc ab initio calculations
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title	First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N)
ctrlnum	(DE-627)SPR021520267 (SPR)s11664-015-4060-6-e
title_full	First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N)
author_sort	Dadsetani, M.
journal	Journal of electronic materials
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author_browse	Dadsetani, M. Omidi, A. R.
container_volume	44
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author-letter	Dadsetani, M.
doi_str_mv	10.1007/s11664-015-4060-6
title_sort	first principles study of linear and nonlinear optical properties of 2-aminofluorene ($ c_{13} %$ h_{11} $n)
title_auth	First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N)
abstract	Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2). © The Minerals, Metals & Materials Society 2015
abstractGer	Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2). © The Minerals, Metals & Materials Society 2015
abstract_unstemmed	Abstract In this study, electronic band structure, linear and nonlinear optical properties of crystalline 2-aminofluorene are calculated following the density functional theory. The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2). © The Minerals, Metals & Materials Society 2015
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container_issue	12
title_short	First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N)
url	https://dx.doi.org/10.1007/s11664-015-4060-6
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doi_str	10.1007/s11664-015-4060-6
up_date	2024-07-03T23:03:59.748Z
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The exchange correlation effects are taken into account by generalized gradient approximation and modified Becke–Johnson potential. In order to show the excitonic effects, we have used the recently published bootstrap exchange–correlation kernel within time-dependent density functional theory (TDDFT). The TDDFT results show the enhanced low-energy transitions (compared to RPA) and this phenomenon is a clear signature of excitonic effects. Our results for partial density of states show that the higher valence bands and the lower conduction bands come predominantly from the amino group. Generally, the calculated band structure has small dispersions which is a sign of weak intermolecular interactions. The calculated energy loss spectra possess plasmon peaks at around 26 eV. There is sufficient anisotropy between the components of dielectric tensor, especially in the non-absorbing spectra range, which is important for second harmonic generation (SHG). We have shown that the title crystal has a good potential for SHG in the visible region. Furthermore, we have reported the 2ω/ω intra-band and inter-band contributions to the dominant nonlinear susceptibilities. Findings indicate that these contributions have opposite signs at higher energies and nullify each other. The behavior of dominant second-order susceptibilities are studied in comparison with the absorptive parts of linear susceptibilities, and it is found that the general form of nonlinear spectra can be deduced from combinations of ε2(ω) and ε2(ω/2).</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Optical properties</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">organic materials</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">ab initio calculations</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Omidi, A. 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First Principles Study of Linear and Nonlinear Optical Properties of 2-Aminofluorene ($ C_{13} %$ H_{11} $N)

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