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

• Published in: Science China. Physics, mechanics & astronomy Vol. 63; no. 7; p. 277312
• Main Authors: Xiao, Yao, Wang, ZiWu, Shi, Lin, Jiang, XiangWei, Li, ShuShen, Wang, LinWang
• Format: Journal Article
• Language: English
• Published: Beijing Science China Press 01.07.2020; Springer; Springer Nature B.V; Science China Press and Springer
• Subjects: Analysis; Anharmonicity; Approximation; Astronomy; Classical and Continuum Physics; Defects; Equilibrium; First principles; High temperature; Mathematical analysis; NANOSCIENCE AND NANOTECHNOLOGY; Observations and Techniques; Phonons; Physics; Physics and Astronomy; Point defects; Science; Semiconductors; multi-phonon transition; 71.55.Eq; anharmonic; nonradiative; 63.20.Kr; 63.20.Mt; 63.20.Ry; density-functional theory; point defect
• ISSN: 1674-7348; 1869-1927
• DOI: 10.1007/s11433-020-1550-4

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.