Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage

Asymmetric molecule strategy is considered an effective method to achieve high power conversion efficiency (PCE) of polymer solar cells (PSCs). In this paper, nine oligomers are designed by combining three new electron-deficient units (unit<sub>A</sub>)—n1, n2, and n3—and three electron-...

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Autores principales:	Zezhou Liang, Lihe Yan, Jinhai Si, Pingping Gong, Xiaoming Li, Deyu Liu, Jianfeng Li, Xun Hou
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	DFT TD–DFT asymmetric structure structure–performance relationships polymer solar cells Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
Acceso en línea:	https://doaj.org/article/5693d36ed89a45028eecc7515eeb74b0
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spelling	oai:doaj.org-article:5693d36ed89a45028eecc7515eeb74b02021-11-11T18:12:49ZRational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage10.3390/ma142167231996-1944https://doaj.org/article/5693d36ed89a45028eecc7515eeb74b02021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/21/6723https://doaj.org/toc/1996-1944Asymmetric molecule strategy is considered an effective method to achieve high power conversion efficiency (PCE) of polymer solar cells (PSCs). In this paper, nine oligomers are designed by combining three new electron-deficient units (unit<sub>A</sub>)—n1, n2, and n3—and three electron-donating units (unit<sub>D</sub>)—D, E, and F—with their π-conjugation area extended. The relationships between symmetric/asymmetric molecule structure and the performance of the oligomers are investigated using the density functional theory (DFT) and time-dependent density functional theory (TD–DFT) calculations. The results indicate that asymmetry molecule PEn2 has the minimum dihedral angle in the angle between two planes of unit<sub>D</sub> and unit<sub>A</sub> among all the molecules, which exhibited the advantages of asymmetric structures in molecular stacking. The relationship of the values of ionization potentials (IP) and electron affinities (EA) along with the unit<sub>D</sub>/unit<sub>A</sub> π-extend are revealed. The calculated reorganization energy results also demonstrate that the asymmetric molecules PDn2 and PEn2 could better charge the extraction of the PSCs than other molecules for their lower reorganization energy of 0.180 eV and 0.181 eV, respectively.Zezhou LiangLihe YanJinhai SiPingping GongXiaoming LiDeyu LiuJianfeng LiXun HouMDPI AGarticleDFTTD–DFTasymmetric structurestructure–performance relationshipspolymer solar cellsTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6723, p 6723 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	DFT TD–DFT asymmetric structure structure–performance relationships polymer solar cells Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	DFT TD–DFT asymmetric structure structure–performance relationships polymer solar cells Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Zezhou Liang Lihe Yan Jinhai Si Pingping Gong Xiaoming Li Deyu Liu Jianfeng Li Xun Hou Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage
description	Asymmetric molecule strategy is considered an effective method to achieve high power conversion efficiency (PCE) of polymer solar cells (PSCs). In this paper, nine oligomers are designed by combining three new electron-deficient units (unit<sub>A</sub>)—n1, n2, and n3—and three electron-donating units (unit<sub>D</sub>)—D, E, and F—with their π-conjugation area extended. The relationships between symmetric/asymmetric molecule structure and the performance of the oligomers are investigated using the density functional theory (DFT) and time-dependent density functional theory (TD–DFT) calculations. The results indicate that asymmetry molecule PEn2 has the minimum dihedral angle in the angle between two planes of unit<sub>D</sub> and unit<sub>A</sub> among all the molecules, which exhibited the advantages of asymmetric structures in molecular stacking. The relationship of the values of ionization potentials (IP) and electron affinities (EA) along with the unit<sub>D</sub>/unit<sub>A</sub> π-extend are revealed. The calculated reorganization energy results also demonstrate that the asymmetric molecules PDn2 and PEn2 could better charge the extraction of the PSCs than other molecules for their lower reorganization energy of 0.180 eV and 0.181 eV, respectively.
format	article
author	Zezhou Liang Lihe Yan Jinhai Si Pingping Gong Xiaoming Li Deyu Liu Jianfeng Li Xun Hou
author_facet	Zezhou Liang Lihe Yan Jinhai Si Pingping Gong Xiaoming Li Deyu Liu Jianfeng Li Xun Hou
author_sort	Zezhou Liang
title	Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage
title_short	Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage
title_full	Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage
title_fullStr	Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage
title_full_unstemmed	Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage
title_sort	rational design and characterization of symmetry-breaking organic semiconductors in polymer solar cells: a theory insight of the asymmetric advantage
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/5693d36ed89a45028eecc7515eeb74b0
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Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage

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