Nonrad: Computing nonradiative capture coefficients from first principles

Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present Nonrad code that implements first-principles approach Alkauskas et al. (2014) [8] evaluation nonradiative capture coefficients based on quantum-mechanical description process. An evaluating electron-phonon coupling within projector augmented wave formalism is presented. also show common procedure replacing Dirac delta functions with Gaussians can introduce errors into resulting rate, and implement an alternative scheme properly account vibrational broadening. Lastly, we assess accuracy using analytic approximation Sommerfeld parameter by comparing direct numerical evaluation. Program Title: CPC Library link program files: https://doi.org/10.17632/xmfj4zxmn3.1 Developer's repository link: https://doi.org/10.5281/zenodo.4274317 Code Ocean capsule: https://codeocean.com/capsule/5582062 Licensing provisions: MIT License Programming language: Python 3 Nature problem: Nonradiative carrier at point semiconductors insulators significantly A calculating rates necessary guide materials design atomistic insight Solution method: Our code, written language, methodology developed [8]. are calculated one-dimensional approach, which maps prohibitively large phonon problem onto single, effective mode. Harmonic matrix elements may then be computed technique or integration harmonic oscillator wavefunctions. The evaluated VASP [Kresse Furthmüller (1996) [27]] linear order