Anharmonic multi-phonon nonradiative transition: A n ab initio calculation approach

查看全文 作　　者：Yao [1,2]Xiao;ZiWu [2]Wang;Lin [3]Shi;XiangWei [1]Jiang;ShuShen [1]Li;LinWang [4]Wang

机构地区：[1]State Key Laboratory of Superlattices and Microstructures,Institute of Semiconductors,Chinese Academy of Sciences,Beijing 100083,China;[2]Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology,Department of Physics,School of Science,Tianjin University,Tianjin 300354,China;[3]Suzhou Institute of Nano-Tech and Nano-Bionics,Chinese Academy of Sciences,Suzhou 215123,China;[4]Materials Science Division,Lawrence Berkeley National Laboratory,Berkeley 94720,USA

出　　处：《Science China(Physics,Mechanics & Astronomy)》索引2020年第63卷第7期,共7页

基　　金：supported by the National Natural Science Foundation of China (Grand Nos. 61927901, 11674241, 11574304, and 11774338);supported by the Director, Office of Science (SC), Basic Energy Science (BES)/Materials Science and Engineering Division (MSED) of the US Department of Energy (DOE) (Grant No. DE-AC02-05CH11231) through the Theory of Material project 摘　　要：Nonradiative carrier recombinations at deep centers in semiconductors are of great importance for both fundamental physics and device engineering.In this article,we provide a revised analysis of Huang's original nonradiative multi-phonon(NMP)theory with ab initio calculations.First,we confirmed at the first-principles level that Huang's concise formula gives the same results as the matrix-based formula,and that Huang's high-temperature formula provides an analytical expression for the coupling constant in Marcus theory.Secondly,we correct for anharmonic effects by taking into account local phonon-mode variations for different charge states of a defect.The corrected capture rates for defects in GaN and SiC agree well with experiments. 关键词：multi-phonon transition nonradiative point defect ANHARMONIC density-functional theory

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Anharmonic multi-phonon nonradiative transition: A n ab initio calculation approach

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