Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices

Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene derivatives comprised of three series; bis(2-thienyl)-4H-cyclopenta[2,1-b,3;4-b]dithiopene (BTDT), diphenyl-4Hcyclopenta[2,1-b,3;4-b]dithiophene (DPDT) and bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b]dithiophene (BBDT) have bee...

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Autores principales:	Banjo Semire, Olusegun Ayobami Odunola
Formato:	article
Lenguaje:	EN
Publicado:	University of Brawijaya 2019
Materias:	α α-bis(2-benzothiophen-1-yl)-4h-cyclopenta[2 1-b 3;4-b′]dithiophene derivatives electronic properties nlo dft Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/adbfaaa1340345e4bc17b58d1caa3022
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spelling	oai:doaj.org-article:adbfaaa1340345e4bc17b58d1caa30222021-12-02T16:37:22ZDensity Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices2302-46902302-4690https://doaj.org/article/adbfaaa1340345e4bc17b58d1caa30222019-06-01T00:00:00Zhttps://jpacr.ub.ac.id/index.php/jpacr/article/view/438/pdfhttps://doaj.org/toc/2302-4690https://doaj.org/toc/2302-4690Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene derivatives comprised of three series; bis(2-thienyl)-4H-cyclopenta[2,1-b,3;4-b]dithiopene (BTDT), diphenyl-4Hcyclopenta[2,1-b,3;4-b]dithiophene (DPDT) and bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b]dithiophene (BBDT) have been studied using Density Functional Theory (B3LYP/6-31G**). In each series, molecules with C=S bridge exhibited the lowest band gap; for instance in BBDT series, the energy band gap could be arranged as 2.29, 2.23 and 1.66 eV for CH2, C=O and C=S bridge respectively. The low band gaps calculated for BBDT-C=S (1.66 eV) and BTDT-C=S (1.82 eV) could facilitate photo-excited electron transfer as one the criteria for a molecule to be used in photovoltaic devices. Also, the results showed that longest UV-vis absorption wavelength was observed for molecules with C=S bridge, i.e. 1013.66, 874.75 and 1097.66 nm for BTDT, DPDT and BBDT respectively. The polarizability (α0) valves calculated for the molecules follow as -CH2 < C=O < C=S bridge in each series, indicating that the higher the polarizability (α0) valve the longer the λmax nm and the lower the energy band gap. The magnitude of the molecular hyperpolarizability β0 showed that molecular structures with -C=O bridge could be best NLO material in each series.Banjo SemireOlusegun Ayobami OdunolaUniversity of Brawijayaarticleαα-bis(2-benzothiophen-1-yl)-4h-cyclopenta[21-b3;4-b′]dithiophene derivativeselectronic propertiesnlodftChemistryQD1-999ENJournal of Pure and Applied Chemistry Research, Vol 8, Iss 2, Pp 126-139 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	α α-bis(2-benzothiophen-1-yl)-4h-cyclopenta[2 1-b 3;4-b′]dithiophene derivatives electronic properties nlo dft Chemistry QD1-999
spellingShingle	α α-bis(2-benzothiophen-1-yl)-4h-cyclopenta[2 1-b 3;4-b′]dithiophene derivatives electronic properties nlo dft Chemistry QD1-999 Banjo Semire Olusegun Ayobami Odunola Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices
description	Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene derivatives comprised of three series; bis(2-thienyl)-4H-cyclopenta[2,1-b,3;4-b]dithiopene (BTDT), diphenyl-4Hcyclopenta[2,1-b,3;4-b]dithiophene (DPDT) and bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b]dithiophene (BBDT) have been studied using Density Functional Theory (B3LYP/6-31G**). In each series, molecules with C=S bridge exhibited the lowest band gap; for instance in BBDT series, the energy band gap could be arranged as 2.29, 2.23 and 1.66 eV for CH2, C=O and C=S bridge respectively. The low band gaps calculated for BBDT-C=S (1.66 eV) and BTDT-C=S (1.82 eV) could facilitate photo-excited electron transfer as one the criteria for a molecule to be used in photovoltaic devices. Also, the results showed that longest UV-vis absorption wavelength was observed for molecules with C=S bridge, i.e. 1013.66, 874.75 and 1097.66 nm for BTDT, DPDT and BBDT respectively. The polarizability (α0) valves calculated for the molecules follow as -CH2 < C=O < C=S bridge in each series, indicating that the higher the polarizability (α0) valve the longer the λmax nm and the lower the energy band gap. The magnitude of the molecular hyperpolarizability β0 showed that molecular structures with -C=O bridge could be best NLO material in each series.
format	article
author	Banjo Semire Olusegun Ayobami Odunola
author_facet	Banjo Semire Olusegun Ayobami Odunola
author_sort	Banjo Semire
title	Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices
title_short	Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices
title_full	Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices
title_fullStr	Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices
title_full_unstemmed	Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices
title_sort	density functional theory (dft) study on α,α-bis(2-benzothiophen-1-yl)-4h-cyclopenta[2,1-b,3;4-b′]dithiophene derivatives for optoelectronic devices
publisher	University of Brawijaya
publishDate	2019
url	https://doaj.org/article/adbfaaa1340345e4bc17b58d1caa3022
work_keys_str_mv	AT banjosemire densityfunctionaltheorydftstudyonaabis2benzothiophen1yl4hcyclopenta21b34bdithiophenederivativesforoptoelectronicdevices AT olusegunayobamiodunola densityfunctionaltheorydftstudyonaabis2benzothiophen1yl4hcyclopenta21b34bdithiophenederivativesforoptoelectronicdevices
_version_	1718383651445538816

Density Functional Theory (DFT) Study on α,α-Bis(2-benzothiophen-1-yl)-4H-cyclopenta[2,1-b,3;4-b′]dithiophene Derivatives for Optoelectronic Devices

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