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

Applied Sciences

Weiwei Pei¹  Yuanzuo Li²  Qiuchen Lu²  Ming Qiu²  Zhuo Li²  Jianping Liang³ 

[1] College of Science, Jiamusi University, Jiamusi 154001, Heilongjiang, China;College of Science, Northeast Forestry University, Harbin 150040, Heilongjiang, China;Key Lab of Materials Modification, Ministry of Education, Dalian University of Technology, Dalian 116024, China;

关键词: Hole transport materials;    solar cells;    DFT;    mobility;   

DOI  :  10.3390/app9112244

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown