Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach

• DOI: 10.1007/s11433-020-1550-4
• Publication Date: 2020-05-15T06:02:36Z
• Authors: Yao Xiao; ZiWu Wang; Lin Shi; XiangWei Jiang; ShuShen Li; LinWang Wang
• Keywords: 02 engineering and technology; 0210 nano-technology; Astronomical and Space Sciences

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.