Nonrad: Computing Nonradiative Capture Coefficients from First Principles

Abstract

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. [Phys. Rev. B 90, 075202 (2014)] 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. Lastly, we assess the accuracy of using an analytic approximation to the Sommerfeld parameter by comparing with direct numerical evaluation.

References in corpus (4)

• First-principles theory of nonradiative carrier capture via multiphonon emission
• A comparative study of ab initio nonradiative recombination rate calculations under different formalisms
• Electron-Phonon Interactions Using the PAW Method and Wannier Functions
• Theory of inelastic multiphonon scattering and carrier capture by defects in semiconductors. Application to capture cross sections

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