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
Description
Summary: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.
ISSN:2076-3417

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