Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials

In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Oshi, Rowa [verfasserIn] Abdalla, Sahar [verfasserIn] Springborg, Michael [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2018

Schlagwörter:	Functionalization Anthracene Tetracene Reorganization energy HOMO-LUMO energy gap

Übergeordnetes Werk:	Enthalten in: Computational and theoretical chemistry - New York, NY [u.a.] : Elsevier, 2011, 1128, Seite 60-69
Übergeordnetes Werk:	volume:1128 ; pages:60-69

DOI / URN:	10.1016/j.comptc.2018.01.016

Katalog-ID:	ELV001948008

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520			\|a In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene.
650		4	\|a Functionalization
650		4	\|a Anthracene
650		4	\|a Tetracene
650		4	\|a Reorganization energy
650		4	\|a HOMO-LUMO energy gap
700	1		\|a Abdalla, Sahar \|e verfasserin \|4 aut
700	1		\|a Springborg, Michael \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Computational and theoretical chemistry \|d New York, NY [u.a.] : Elsevier, 2011 \|g 1128, Seite 60-69 \|h Online-Ressource \|w (DE-627)642889465 \|w (DE-600)2587365-9 \|w (DE-576)335781446 \|x 2210-271X \|7 nnns
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allfields	10.1016/j.comptc.2018.01.016 doi (DE-627)ELV001948008 (ELSEVIER)S2210-271X(18)30030-6 DE-627 ger DE-627 rda eng 540 DE-600 Oshi, Rowa verfasserin aut Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene. Functionalization Anthracene Tetracene Reorganization energy HOMO-LUMO energy gap Abdalla, Sahar verfasserin aut Springborg, Michael verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1128, Seite 60-69 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1128 pages:60-69 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1128 60-69
spelling	10.1016/j.comptc.2018.01.016 doi (DE-627)ELV001948008 (ELSEVIER)S2210-271X(18)30030-6 DE-627 ger DE-627 rda eng 540 DE-600 Oshi, Rowa verfasserin aut Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene. Functionalization Anthracene Tetracene Reorganization energy HOMO-LUMO energy gap Abdalla, Sahar verfasserin aut Springborg, Michael verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1128, Seite 60-69 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1128 pages:60-69 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1128 60-69
allfields_unstemmed	10.1016/j.comptc.2018.01.016 doi (DE-627)ELV001948008 (ELSEVIER)S2210-271X(18)30030-6 DE-627 ger DE-627 rda eng 540 DE-600 Oshi, Rowa verfasserin aut Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene. Functionalization Anthracene Tetracene Reorganization energy HOMO-LUMO energy gap Abdalla, Sahar verfasserin aut Springborg, Michael verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1128, Seite 60-69 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1128 pages:60-69 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1128 60-69
allfieldsGer	10.1016/j.comptc.2018.01.016 doi (DE-627)ELV001948008 (ELSEVIER)S2210-271X(18)30030-6 DE-627 ger DE-627 rda eng 540 DE-600 Oshi, Rowa verfasserin aut Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene. Functionalization Anthracene Tetracene Reorganization energy HOMO-LUMO energy gap Abdalla, Sahar verfasserin aut Springborg, Michael verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1128, Seite 60-69 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1128 pages:60-69 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1128 60-69
allfieldsSound	10.1016/j.comptc.2018.01.016 doi (DE-627)ELV001948008 (ELSEVIER)S2210-271X(18)30030-6 DE-627 ger DE-627 rda eng 540 DE-600 Oshi, Rowa verfasserin aut Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials 2018 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene. Functionalization Anthracene Tetracene Reorganization energy HOMO-LUMO energy gap Abdalla, Sahar verfasserin aut Springborg, Michael verfasserin aut Enthalten in Computational and theoretical chemistry New York, NY [u.a.] : Elsevier, 2011 1128, Seite 60-69 Online-Ressource (DE-627)642889465 (DE-600)2587365-9 (DE-576)335781446 2210-271X nnns volume:1128 pages:60-69 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 AR 1128 60-69
language	English
source	Enthalten in Computational and theoretical chemistry 1128, Seite 60-69 volume:1128 pages:60-69
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authorswithroles_txt_mv	Oshi, Rowa @@aut@@ Abdalla, Sahar @@aut@@ Springborg, Michael @@aut@@
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author	Oshi, Rowa
spellingShingle	Oshi, Rowa ddc 540 misc Functionalization misc Anthracene misc Tetracene misc Reorganization energy misc HOMO-LUMO energy gap Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials
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topic_title	540 DE-600 Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials Functionalization Anthracene Tetracene Reorganization energy HOMO-LUMO energy gap
topic	ddc 540 misc Functionalization misc Anthracene misc Tetracene misc Reorganization energy misc HOMO-LUMO energy gap
topic_unstemmed	ddc 540 misc Functionalization misc Anthracene misc Tetracene misc Reorganization energy misc HOMO-LUMO energy gap
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title	Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials
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title_full	Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials
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title_sort	theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials
title_auth	Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials
abstract	In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene.
abstractGer	In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene.
abstract_unstemmed	In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene.
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title_short	Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials
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up_date	2024-07-06T23:06:40.152Z
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fullrecord_marcxml	<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV001948008</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230524121920.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230429s2018 xx \|\|\|\|\|o 00\| \|\|eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.comptc.2018.01.016</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV001948008</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S2210-271X(18)30030-6</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Oshi, Rowa</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Theoretical study on functionalized anthracene and tetraceneas starting species to produce promising semiconductor materials</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2018</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">In this study, density functional theory calculations were carried through on semiconductor species based on anthracene and tetracene. In particular, the effects of functionalization by electron with-drawing groups (F, Cl, NO2, CN, and N) on the electronic properties of anthracene and tetracene were studied. According to the calculations, functionalizingby F, Cl, NO2, and N increases the reorganization energies (λ+ and λ−)compared to those of CN-functionalized systems. On the other hand, the functionalization of anthracene and tetracene leads to an enhancement of the adiabatic electron affinities (EA) and the 1st ionization potential (IP) in addition to reducing the HOMO-LUMOenergy gap which implies that the resulting species will have lower kinetic stability and higher carrier mobility compared to unsubstituted anthracene and tetracene.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Functionalization</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Anthracene</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Tetracene</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Reorganization energy</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">HOMO-LUMO energy gap</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Abdalla, Sahar</subfield><subfield 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