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论文类型：期刊论文

发表时间：2017-10-01

发表刊物：CURRENT APPLIED PHYSICS

收录刊物：Scopus、SCIE、EI

卷号：17

期号：10

页面范围：1316-1322

ISSN号：1567-1739

关键字：HTM; Spiro-OMeTAD; Carrier mobility; Anisotropy; Recombination energy; Electronic coupling integral

摘要：All-solid-state organic-inorganic halide perovskite solar cells (PSCs) have attracted wide attention due to the rapid progress of power conversion efficiency in recent years. Hole transport material (HTM) in PSCs plays the role of extracting and transporting photo-excited holes. Anisotropy of carrier mobility is one important property for semiconductors, however, which still remains unclear for the dominant HTM spiro-OMeTAD used in PSCs. Based on Density Functional Theory (DFT) and Marcus theory, we for the first time conducted investigations on the anisotropy of carrier mobility along representative crystal planes of spiro-OMeTAD by recombination energy lambda and electronic coupling integral V. Results indicate that the holes and electrons show transport orientations consistency parallel to the (010), (101) and (111) crystal planes while inconsistency was found parallel to (100), (110), (011) and (001) crystal planes (with an angle ranged from 40 degrees to 70 degrees between the hole and electron transport directions). Our work embodies the theoretical significance of controllable and oriented fabrication of HTM in PSCs. (C) 2017 Elsevier B.V. All rights reserved.