Lawrence Berkeley National Laboratory
Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach
- Author(s): Xiao, Y
- Wang, ZW
- Shi, L
- Jiang, XW
- Li, SS
- Wang, LW
- et al.
Published Web Locationhttps://doi.org/10.1007/s11433-020-1550-4
© 2020, Science China Press and Springer-Verlag GmbH Germany, part of Springer Nature. 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.