Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach
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July 2020 Vol. 63 No. 7: 277312 https://doi.org/10.1007/s11433-020-1550-4
Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach Yao Xiao1,2†, ZiWu Wang2†, Lin Shi3, XiangWei Jiang1* , ShuShen Li1, and LinWang Wang4* 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 Received January 25, 2020; accepted March 24, 2020; published online May 13, 2020
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. multi-phonon transition, nonradiative, point defect, anharmonic, density-functional theory PACS number(s): Citation:
63.20.Kr, 63.20.Mt, 63.20.Ry, 71.55.Eq
Y. Xiao, Z. W. Wang, L. Shi, X. W. Jiang, S. S. Li, and L. W. Wang, Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach, Sci. China-Phys. Mech. Astron. 63, 277312 (2020), https://doi.org/10.1007/s11433-020-1550-4
1 Introduction Nonradiative transitions in semiconductors, which are associated with impurities and defects, play important roles in determining many fundamental properties of semiconductors. It has been a long-sought goal in this field to predict theoretically the nonradiative decay rates of different defects. Accurate theoretical prediction is particularly important, because it is very difficult to probe such transition rates experimentally for a given defect. Nonradiative multi-phonon (NMP) transitions were first studied theoretically by Pekar [1] and Huang *Corresponding authors (XiangWei Jiang, email: [email protected]; LinWang Wang, email: [email protected]) †These authors contributed equally to this work.
[2] in the 1950s. Extensive theoretical studies on this topic have been carried out over the years [3-13]. Although there have already been many theoretical studies of molecular and organic systems [14-16], only recently have ab initio NMP calculations been carried for defects in semiconductors. One issue is the high cost of calculating all the el
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