期刊
MATERIALS
卷 12, 期 1, 页码 -出版社
MDPI
DOI: 10.3390/ma12010193
关键词
opto-electronic property; dye-sensitized solar cells; density functional theory; electronic structure
类别
资金
- Fundamental Research Funds for the Central Universities [2572018BC24, 2572016CB14]
- Heilongjiang Postdoctoral Grant [LBH-Z15002]
- China Postdoctoral Science Foundation [2016M590270]
- National Natural Science Foundation of China [11404055, 11374353]
- NEFU [201709000001, KY2017001]
A series of D-pi-A type dyes were designed based on the experimentally synthesized Al by introducing different functional groups on the donor and pi-spacer, and the optical and electrical properties were calculated by using density functional theory (DFT) and time-dependent DFT (TD-DFT). P1-P6 present highest light harvesting efficiency (LHE), driving force of electron injection (Delta G(inject)), reorganization energy (Delta G(reg)) and eV(OC). These critical parameters have a close relationship with the short-circuit current density (J(SC)) and open-circuit photovoltage (V-OC), and lead to P1-P6 will exhibit higher efficiency. D4 also exhibit superior properties in the driving force of electron injection (Delta G(inject)) reorganization energy (Delta G(reg)), which will lead to a higher short-circuit current density (J(SC)). We hope that these results will be helpful for experiments to synthesize new and highly efficient dyes.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据