期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 46, 页码 31388-31399出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp04999k
关键词
-
资金
- U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD) [70NANB14H012]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- DOE Office of Science User Facility [DE-AC02-06CH11357]
Establishing how the conformation of organic photovoltaic (OPV) polymers affects their electronic and transport properties is critical in order to determine design rules for new OPV materials and in particular to understand the performance enhancements recently reported for ternary blends. We report coupled classical and ab initio molecular dynamics simulations showing that polymer linkage twisting significantly reduces optical absorption efficiency, as well as hole transport rates in donor polymers. We predict that blends with components favoring planar geometries contribute to the enhancement of the overall efficiency of ternary OPVs. Furthermore, our electronic structure calculations for the PTB7-PID2-PC71BM system show that hole transfer rates are enhanced in ternary blends with respect to their binary counterpart. Finally, our results point at thermal disorder in the blend as a key reason responsible for device voltage losses and at the need to carry out electronic structure calculations at finite temperature to reliably compare with experiments.
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