DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials

DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials

To improve the hole-transport ability and photoelectric properties of perovskite solar cells, the ground-state geometry, frontier molecular orbital, and mobility of two organic molecules were investigated using density functional theory (DFT) with the Marcus hopping model. The absorption spectra wer...

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Bibliographic Details
Main Authors: Ming Qiu, Weiwei Pei, Qiuchen Lu, Zhuo Li, Yuanzuo Li, Jianping Liang
Format: Article
Language:English
Published: MDPI AG 2019-05-01
Series:Applied Sciences
Subjects:
Hole transport materials
solar cells
DFT
mobility
Online Access:https://www.mdpi.com/2076-3417/9/11/2244
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spelling doaj-bfd90093f078493d8fadf20a54772b6d2020-11-24T21:56:52ZengMDPI AGApplied Sciences2076-34172019-05-01911224410.3390/app9112244app9112244DFT Characteristics of Charge Transport in DBTP-Based Hole Transport MaterialsMing Qiu0Weiwei Pei1Qiuchen Lu2Zhuo Li3Yuanzuo Li4Jianping Liang5College of Science, Northeast Forestry University, Harbin 150040, Heilongjiang, ChinaCollege of Science, Jiamusi University, Jiamusi 154001, Heilongjiang, ChinaCollege of Science, Northeast Forestry University, Harbin 150040, Heilongjiang, ChinaCollege of Science, Northeast Forestry University, Harbin 150040, Heilongjiang, ChinaCollege of Science, Northeast Forestry University, Harbin 150040, Heilongjiang, ChinaKey Lab of Materials Modification, Ministry of Education, Dalian University of Technology, Dalian 116024, ChinaTo improve the hole-transport ability and photoelectric properties of perovskite solar cells, the ground-state geometry, frontier molecular orbital, and mobility of two organic molecules were investigated using density functional theory (DFT) with the Marcus hopping model. The absorption spectra were calculated using time-dependent DFT. The result indicated that the increase in the conjugated chain and change in the substituted group location from meta to para cause low mobility, which has a negative effect on the hole-transporting ability.https://www.mdpi.com/2076-3417/9/11/2244Hole transport materialssolar cellsDFTmobility
collection DOAJ
language English
format Article
sources DOAJ
author Ming Qiu
Weiwei Pei
Qiuchen Lu
Zhuo Li
Yuanzuo Li
Jianping Liang
spellingShingle Ming Qiu
Weiwei Pei
Qiuchen Lu
Zhuo Li
Yuanzuo Li
Jianping Liang
DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials
Applied Sciences
Hole transport materials
solar cells
DFT
mobility
author_facet Ming Qiu
Weiwei Pei
Qiuchen Lu
Zhuo Li
Yuanzuo Li
Jianping Liang
author_sort Ming Qiu
title DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials
title_short DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials
title_full DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials
title_fullStr DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials
title_full_unstemmed DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials
title_sort dft characteristics of charge transport in dbtp-based hole transport materials
publisher MDPI AG
series Applied Sciences
issn 2076-3417
publishDate 2019-05-01
description To improve the hole-transport ability and photoelectric properties of perovskite solar cells, the ground-state geometry, frontier molecular orbital, and mobility of two organic molecules were investigated using density functional theory (DFT) with the Marcus hopping model. The absorption spectra were calculated using time-dependent DFT. The result indicated that the increase in the conjugated chain and change in the substituted group location from meta to para cause low mobility, which has a negative effect on the hole-transporting ability.
topic Hole transport materials
solar cells
DFT
mobility
url https://www.mdpi.com/2076-3417/9/11/2244
work_keys_str_mv AT mingqiu dftcharacteristicsofchargetransportindbtpbasedholetransportmaterials
AT weiweipei dftcharacteristicsofchargetransportindbtpbasedholetransportmaterials
AT qiuchenlu dftcharacteristicsofchargetransportindbtpbasedholetransportmaterials
AT zhuoli dftcharacteristicsofchargetransportindbtpbasedholetransportmaterials
AT yuanzuoli dftcharacteristicsofchargetransportindbtpbasedholetransportmaterials
AT jianpingliang dftcharacteristicsofchargetransportindbtpbasedholetransportmaterials
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