期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 137, 期 25, 页码 8227-8236出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.5b04015
关键词
-
资金
- National Science Foundation (NSF) through Nebraska Materials Research Science and Engineering Center (MRSEC) [DMR-1420645]
- National Natural Science Foundation of China (NSFC) [11304248, 11247230]
- Natural Science Basic Research Plan in Shaanxi Province of China [2014JM1014]
- Scientific Research Program - Shaanxi Provincial Education Department [2013JK0624]
- Science Foundation of Northwest University [12NW12]
- Youth Bai-Ren (100 Talents Plan) Project in Shaanxi Province of China under China Scholarship Council (CSC)
A sharp potential drop across the interface of the Pb-rich halide perovskites/TiO2 heterostructure is predicted from first-principles calculations, suggesting enhanced separation of photoinduced charge carriers in the perovskite-based photovoltaic solar cells. The potential drop appears to be associated with the charge accumulation at the polar interface. More importantly, on account of both the beta phase structure of CH3NH3SnxPb1-xI3 for x < 0.5 and the a phase structure of CH3NH3SnxPb1-xI3 for x = 0.5, the computed optical absorption spectra from time-dependent density functional theory (TD-DFT) are in very good agreement with the measured spectra from previous experiments. Our TD-DFT computation also confirms the experimental structures of the mixed Pb-Sn organometal halide perovskites. These computation results provide a highly sought answer to the question why the lead-based halide perovskites possess much higher power conversion efficiencies than the tin-based counterparts for solar-cell applications.
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