论文标题
非拉德：计算第一原理的非赋值捕获系数
Nonrad: Computing Nonradiative Capture Coefficients from First Principles
论文作者
论文摘要
半导体晶体中的点缺陷为携带者提供了一种非放射性重组的方法。这种重组过程会影响设备的性能。我们提出了实现Alkauskas等人的第一原理方法的非拉德代码。 [物理。 Rev. b 90，075202（2014）]根据捕获过程的量子力学描述，用于评估非生育捕获系数。提出了一种评估投影仪增强波形形式中电子波耦合的方法。我们还表明，用高斯替换Dirac Delta功能的常见程序可以将错误引入最终的捕获率，并实施替代方案以正确地说明振动拓宽。最后，我们通过与直接数值评估进行比较来评估使用与Sommerfeld参数进行分析近似的准确性。
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.
