Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials

Charge mobility is an essential factor of organic crystalline materials. Although many investigators have made important progress, the exact relationship between the crystal structure and carrier mobility remains to be clarified. Fortunately, a series of bis-1,3,4-oxadiazole derivatives have been su...

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Autores principales:	Shi-Ping Wang, Yu Wang, Fang-Yi Chen, Hai-Tao Wang, Fu-Kit Sheong, Fu-Quan Bai, Hong-Xing Zhang
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	charge mobility crystal structure BOXD derivatives transfer integral reorganization energy Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/0ec71e1c25fc49df94f239bddc1290fc
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spelling	oai:doaj.org-article:0ec71e1c25fc49df94f239bddc1290fc2021-11-11T05:49:06ZAccurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials2296-264610.3389/fchem.2021.775747https://doaj.org/article/0ec71e1c25fc49df94f239bddc1290fc2021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.775747/fullhttps://doaj.org/toc/2296-2646Charge mobility is an essential factor of organic crystalline materials. Although many investigators have made important progress, the exact relationship between the crystal structure and carrier mobility remains to be clarified. Fortunately, a series of bis-1,3,4-oxadiazole derivatives have been successfully prepared and reported. They have similar main molecular fragments but different crystal packing modes, which provide an ideal research objective for studying the effect of molecular packing on charge mobility in organic photoelectric conversion systems. In this work, the charge mobilities of these molecules are systematically evaluated from the perspective of first-principles calculation, and the effect of a molecular overlap on orbital overlap integral and final charge carrier mobility is fully discussed. It can be seen that the small intermolecular distance (less than 6 Å) is the decisive factor to achieve high electron mobility in π stacking, and better mobility can be obtained by increasing the hole migration distance appropriately. A larger dihedral angle of anisotropy is an important point limiting the charge mobility in the herringbone arrangement. It is hoped that the correlation results between the crystal structure and mobility can assist the experimental study and provide an effective way to improve the photoelectric conversion efficiency of the organic semiconductor devices and multiple basis for multiscale material system characterization and material information.Shi-Ping WangYu WangFang-Yi ChenHai-Tao WangFu-Kit SheongFu-Quan BaiFu-Quan BaiHong-Xing ZhangFrontiers Media S.A.articlecharge mobilitycrystal structureBOXD derivativestransfer integralreorganization energyChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	charge mobility crystal structure BOXD derivatives transfer integral reorganization energy Chemistry QD1-999
spellingShingle	charge mobility crystal structure BOXD derivatives transfer integral reorganization energy Chemistry QD1-999 Shi-Ping Wang Yu Wang Fang-Yi Chen Hai-Tao Wang Fu-Kit Sheong Fu-Quan Bai Fu-Quan Bai Hong-Xing Zhang Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials
description	Charge mobility is an essential factor of organic crystalline materials. Although many investigators have made important progress, the exact relationship between the crystal structure and carrier mobility remains to be clarified. Fortunately, a series of bis-1,3,4-oxadiazole derivatives have been successfully prepared and reported. They have similar main molecular fragments but different crystal packing modes, which provide an ideal research objective for studying the effect of molecular packing on charge mobility in organic photoelectric conversion systems. In this work, the charge mobilities of these molecules are systematically evaluated from the perspective of first-principles calculation, and the effect of a molecular overlap on orbital overlap integral and final charge carrier mobility is fully discussed. It can be seen that the small intermolecular distance (less than 6 Å) is the decisive factor to achieve high electron mobility in π stacking, and better mobility can be obtained by increasing the hole migration distance appropriately. A larger dihedral angle of anisotropy is an important point limiting the charge mobility in the herringbone arrangement. It is hoped that the correlation results between the crystal structure and mobility can assist the experimental study and provide an effective way to improve the photoelectric conversion efficiency of the organic semiconductor devices and multiple basis for multiscale material system characterization and material information.
format	article
author	Shi-Ping Wang Yu Wang Fang-Yi Chen Hai-Tao Wang Fu-Kit Sheong Fu-Quan Bai Fu-Quan Bai Hong-Xing Zhang
author_facet	Shi-Ping Wang Yu Wang Fang-Yi Chen Hai-Tao Wang Fu-Kit Sheong Fu-Quan Bai Fu-Quan Bai Hong-Xing Zhang
author_sort	Shi-Ping Wang
title	Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials
title_short	Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials
title_full	Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials
title_fullStr	Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials
title_full_unstemmed	Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials
title_sort	accurate analysis of anisotropic carrier mobility and structure–property relationships in organic boxd crystalline materials
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/0ec71e1c25fc49df94f239bddc1290fc
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_version_	1718439464434401280

Accurate Analysis of Anisotropic Carrier Mobility and Structure–property Relationships in Organic BOXD Crystalline Materials

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