DFT modelling of stacking faults in hexagonal and cubic GaN

TL;DR

This study uses density functional theory to analyze the atomic, electronic, and energetic properties of stacking faults in hexagonal and cubic GaN, revealing their stability, electronic effects, and local band structure modifications.

Contribution

It provides a detailed DFT-based characterization of stacking faults in GaN, including their formation energies, electronic structure, and band offset behavior, which was not comprehensively studied before.

Findings

I1 stacking fault is the most stable in wz GaN.

Intrinsic stacking faults dominate in zb GaN.

Stacking faults induce local bandgap reduction.

Abstract

We have performed density functional theory (DFT) calculations to characterize the energetics, and the atomic and electronic structure, of stacking faults in GaN, both in the stable hexagonal wurtzite (wz) phase and in the metastable cubic zincblende (zb) phase. In wz GaN, SFs on the (0001) planes can be divided into three different intrinsic stacking faults (I1, I2, and I3) and oneextrinsic stacking fault (E). In zb GaN, SFs form along (111) directions, giving one type each of intrinsic, extrinsic and twin SFs. Based on the calculated formation energy, I1 is the most stable SF of wz GaN in agreement with experiment. For zb GaN, the intrinsic stacking fault is the most dominant planar defect. To characterize the effect of the stacking faults on the electronic structure of the material, we examined the band density. We found that the bands near the valence band maximum in wz GaN are localised on the Ga-polar side of the stacking fault (i.e. on the Ga side of the Ga-N bonds perpendicular to the SF), with the bands near the conduction band minimum more on the N-polar side, though somewhat delocalised. We found the opposite trend in zb GaN; this behaviour is caused by a redistribution of charge near the interface. We also show the band offsets for the stacking faults, finding that they are very sensitive to local conditions, but can all be described as type II interfaces, with the presence of a stacking fault reducing the gap locally.