Density Functional Theory Calculations of Activation Energies for Non-radiative Carrier Capture by Deep Defect Levels in Semiconductors.
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Carrier recombination due to defects can have a major impact on device performance. The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Kohn-Sham density functional theory (DFT) has been widely and successfully used to predict defect levels in semiconductors and insulators, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry worked out the fundamental theory of carrier-capture cross-sections in the 1970s and showed that, in most cases, room temperature carrier-capture cross-sections differ between defects primarily due to differences in the carrier capture activation energies. Here, we present an approach to using DFT to calculate carrier capture activation energies that does not depend on perturbation theory or an assumed configuration coordinate, and we demonstrate this approach for the -3/-2 level of the Ga vacancy in wurtzite GaN.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1426877
- Report Number(s):
- SAND-2014-17861J; 537624
- Journal Information:
- Sandia journal manuscript; Not yet accepted for publication, Conference: APS March Meeting 2015, Session F14: Focus Session: Dopants and Defects in III-V Nitrides, San Antonio, TX (United States), 2-6 March 2015; ISSN 9999-0014
- Publisher:
- Sandia
- Country of Publication:
- United States
- Language:
- English
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