Hybrid density functional calculations of the band gap of Ga$_x$In$_{1-x}$N

TL;DR

This paper implements an efficient hybrid functional scheme to accurately calculate the band gap of InGaN alloys, demonstrating improved electronic property predictions for this semiconductor material.

Contribution

It introduces a new order-N method for hybrid functional calculations applied to ternary semiconductors, enabling more accurate band gap predictions.

Findings

Hybrid functional calculations yield improved band gap estimates.

The method efficiently handles large supercell models.

Results enhance understanding of InGaN electronic properties.

Abstract

Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of band gaps of semiconductors compared with local and semilocal approximations. Based on a recently developed order-$N$ method for calculating the exact exchange in extended insulating systems, we have implemented an efficient scheme to determine the hybrid functional band gap. We use this scheme to study the band gap and other electronic properties of the ternary compound In$_{1-x}$Ga$_{x}$N using a 64-atom supercell model.