Cost-effective calculation of defects in Si using hybrid density functional with downsampled reciprocal grids

Abstract

A deep understanding of defects in terms of stability and optoelectronic properties is essential for optimizing semiconductor devices. For faster and more accurate investigation of defects, we examined whether the hybrid density functional theory calculation can be performed cost-effectively by downsampling the k-point meshes for Fock exchange potential. The P dopant and Si self-interstitial defects were used to check the convergence of the total energy. Our calculation shows that the defect properties like the formation energy and the charge transition levels can be cost-effectively calculated by using downsampled k-point meshes. We also investigated the intrinsic vacancy defects and obtained consistent results with previous studies.