Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials

Three experimental hole transport materials containing fluorine-substituted benzothiadiazole-based organic molecules (Jy5–Jy7) have been studied to explore the relationship between photoelectric performances and the core structures of hole transport materials (HTM). By employing density fu...
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Autor*in:	Qian Liu [verfasserIn] Xiaochen Lin [verfasserIn] Xinlan Cao [verfasserIn] Peng Song [verfasserIn] Fengcai Ma [verfasserIn] Yuanzuo Li [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2018

Schlagwörter:	solar cells density functional theory (DFT) benzothiadiazole-based organic molecules hole transport materials (HTM)

Übergeordnetes Werk:	In: Applied Sciences - MDPI AG, 2012, 8(2018), 9, p 1461
Übergeordnetes Werk:	volume:8 ; year:2018 ; number:9, p 1461

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/app8091461

Katalog-ID:	DOAJ071417753

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callnumber-first	T - Technology
author	Qian Liu
spellingShingle	Qian Liu misc TA1-2040 misc QH301-705.5 misc QC1-999 misc QD1-999 misc solar cells misc density functional theory (DFT) misc benzothiadiazole-based organic molecules misc hole transport materials (HTM) misc Technology misc T misc Engineering (General). Civil engineering (General) misc Biology (General) misc Physics misc Chemistry Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials
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topic_title	TA1-2040 QH301-705.5 QC1-999 QD1-999 Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials solar cells density functional theory (DFT) benzothiadiazole-based organic molecules hole transport materials (HTM)
topic	misc TA1-2040 misc QH301-705.5 misc QC1-999 misc QD1-999 misc solar cells misc density functional theory (DFT) misc benzothiadiazole-based organic molecules misc hole transport materials (HTM) misc Technology misc T misc Engineering (General). Civil engineering (General) misc Biology (General) misc Physics misc Chemistry
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title	Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials
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title_full	Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials
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title_sort	molecular controlling the transport properties for benzothiadiazole-based hole transport materials
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title_auth	Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials
abstract	Three experimental hole transport materials containing fluorine-substituted benzothiadiazole-based organic molecules (Jy5–Jy7) have been studied to explore the relationship between photoelectric performances and the core structures of hole transport materials (HTM). By employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), it was found that the substitution of the hydrogen atom by fluorine atom in the core structure can significantly boost the hole mobility; and the replacement of core structure from electron-withdrawing group to electron-donating group has strong influence on the increment of LUMO level energy, ability to preventing electron-backflow, molecular stability and oscillator strength of HTM molecules. We hope our investigation can provide theoretical guidance to reasonably optimize HTM molecules for perovskite solar cells.
abstractGer	Three experimental hole transport materials containing fluorine-substituted benzothiadiazole-based organic molecules (Jy5–Jy7) have been studied to explore the relationship between photoelectric performances and the core structures of hole transport materials (HTM). By employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), it was found that the substitution of the hydrogen atom by fluorine atom in the core structure can significantly boost the hole mobility; and the replacement of core structure from electron-withdrawing group to electron-donating group has strong influence on the increment of LUMO level energy, ability to preventing electron-backflow, molecular stability and oscillator strength of HTM molecules. We hope our investigation can provide theoretical guidance to reasonably optimize HTM molecules for perovskite solar cells.
abstract_unstemmed	Three experimental hole transport materials containing fluorine-substituted benzothiadiazole-based organic molecules (Jy5–Jy7) have been studied to explore the relationship between photoelectric performances and the core structures of hole transport materials (HTM). By employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), it was found that the substitution of the hydrogen atom by fluorine atom in the core structure can significantly boost the hole mobility; and the replacement of core structure from electron-withdrawing group to electron-donating group has strong influence on the increment of LUMO level energy, ability to preventing electron-backflow, molecular stability and oscillator strength of HTM molecules. We hope our investigation can provide theoretical guidance to reasonably optimize HTM molecules for perovskite solar cells.
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container_issue	9, p 1461
title_short	Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials
url	https://doi.org/10.3390/app8091461 https://doaj.org/article/dab8a63c60284e9b9dde9bf02a8992cf http://www.mdpi.com/2076-3417/8/9/1461 https://doaj.org/toc/2076-3417
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Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials

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