The infuence of compressive lattice deformations on the zone-center energy band properties of zincblende GaN and InN. Hybrid density functional results

TL;DR

This study uses advanced density functional theory to analyze how hydrostatic pressure and biaxial strain affect the electronic band structure of zincblende GaN and InN, providing insights relevant for optoelectronic applications.

Contribution

It introduces modified hybrid functional parameters to accurately reproduce experimental band gaps and models the effects of lattice deformation on electronic properties of GaN and InN.

Findings

Band gap and spin-orbit splitting vary with lattice deformation.

Modified hybrid functional parameters improve band gap accuracy.

Fitted expressions describe band gap changes under strain.

Abstract

We have investigated the effects of hydrostatic pressure and compressive biaxial strain on the $\Gamma$-point energy states of GaN and InN with zincblende crystal structure via first-principles DFT+HSE06 computation. To correctly reproduce accepted experimental values of the energy band gap of both compounds, the procedure includes modified exchange-correlation fractions in the HSE hybrid functional, changing from the standard value $\alpha=0.25$ to $\alpha=0.43$ (GaN) and $\alpha=0.40$ (InN). Within this environment, the work reports on the variation of conduction and valence band edges as functions of the lattice deformation. In addition, we present fitted expressions describing the change in the band gap and the spin-orbit splitting energy due to unit cell size modification. All these parameters are main input quantities in the description of electronic and optical properties of InN/GaN-based heterostructures.