Theoretical insight into the carrier mobility anisotropy of hole transport material Spiro-OMeTAD |
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Authors: | Guanghao Meng Yantao Shi Xuedan Song Min Ji Yuan Xue Ce Hao |
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Institution: | 1. State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China;2. State Key Laboratory of Fine Chemicals, Dalian University of Technology, Panjin 124221, China |
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Abstract: | 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 λ 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° to 70° between the hole and electron transport directions). Our work embodies the theoretical significance of controllable and oriented fabrication of HTM in PSCs. |
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Keywords: | HTM Spiro-OMeTAD Carrier mobility Anisotropy Recombination energy Electronic coupling integral |
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