Nonrad: Computing nonradiative capture coefficients from first principles
[1];
[2];
[4];
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- University of California, Santa Barbara, CA (United States)
- Center for Physical Sciences and Technology (FTMC), Vilnius (Lithuania)
- University of Vienna (Austria)
- Naval Research Laboratory (NRL), Washington, DC (United States)
- Stony Brook University, NY (United States); Flatiron Institute, New York, NY (United States)
Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of Alkauskas et al. (2014) [8] for the evaluation of nonradiative capture coefficients based on a quantum-mechanical description of the capture process. An approach for evaluating electron-phonon coupling within the projector augmented wave formalism is presented. We also show that the common procedure of replacing Dirac delta functions with Gaussians can introduce errors into the resulting capture rate, and implement an alternative scheme to properly account for vibrational broadening. Finally, we assess the accuracy of using an analytic approximation to the Sommerfeld parameter by comparing with direct numerical evaluation.
- Research Organization:
- Univ. of California, Santa Barbara, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- SC0010689; AC02-05CH11231
- OSTI ID:
- 1977040
- Alternate ID(s):
- OSTI ID: 1798541
- Journal Information:
- Computer Physics Communications, Vol. 267, Issue C; ISSN 0010-4655
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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