Abstract
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.
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This work was supported by the National Natural Science Foundation of China (Grand Nos. 61927901, 11674241, 11574304, and 11774338). Lin-Wang Wang was 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.
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Xiao, Y., Wang, Z., Shi, L. et al. 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
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DOI: https://doi.org/10.1007/s11433-020-1550-4