Studies of the deep energy levels and nonradiative carrier capture induced by sulfur doping in silicon were initiated 60 years ago; however, the defect configurations, their deep energy levels, and the carrier capture cross sections are still not well understood. In this study, we focus on S_Si substitution, and perform a first-principles study of its defect configurations and the deep energy levels using hybrid exchange-correlation functional. We discover a new distortive configuration for S_Si ⁺ besides the previously obtained structure with higher symmetry. For both S_Si ⁺ configurations, the deep transition levels (0/+) and (+/2+) are determined as 0.35 eV and 0.68 eV below the conduction band minimum, respectively. As a benchmark calculation, the hole-capture cross sections for neutral and +1 charged states are obtained based on the distortive structure. The cross section for S_Si ⁺ agrees with the experiment, demonstrating the multi-phonon process for S_Si ⁺ capturing a hole, whereas the cross section of S_Si ⁰ is significantly lower than the experimental data because hole capture by S_Si ⁰ is an Auger-type process. Our calculations provide a benchmark for the evaluation of the cross section of carrier capture in semiconductors using multi-phonon nonradiative recombination theory.

60 年前开始对硅中掺杂硫引起的深能级和非辐射载流子捕获进行研究；然而，缺陷配置、它们的深能级和载流子捕获截面仍不清楚。在这项研究中，我们专注于 S _Si取代，并使用混合交换相关泛函对其缺陷配置和深能级进行第一性原理研究。除了先前获得的具有更高对称性的结构之外，我们还发现了 S _Si ⁺的新扭曲配置。对于两种 S _Si ⁺配置，深跃迁能级(0/+) 和(+/2+) 被确定为分别低于导带最小值 0.35 eV 和 0.68 eV。作为基准计算，基于畸变结构获得中性和+1 电荷态的空穴捕获截面。S _Si ⁺的横截面与实验一致，证明了 S _Si ⁺捕获空穴的多声子过程，而 S _Si ⁰的横截面明显低于实验数据，因为 S _Si ⁰捕获空穴是螺旋式工艺。我们的计算为使用多声子非辐射复合理论评估半导体中载流子捕获的横截面提供了基准。