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DFT modeling of stacking faults in hexagonal and cubic GaN

Zijie Wang*

Mazharul M. Islam†

David R. Bowler‡

  • *Contact author: zijie.wang.23@ucl.ac.uk
  • †Contact author: ucanmmi@ucl.ac.uk
  • ‡Contact author: david.bowler@ucl.ac.uk
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Phys. Rev. B 114, 115303 – Published 11 August, 2026

DOI: https://doi.org/10.1103/cb62-j7t7

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 one extrinsic stacking fault (E). Based on the calculated formation energy, I1 is the most stable SF of wz GaN in agreement with experiment. In zb GaN, SFs form on {111} planes, giving one type each of intrinsic, extrinsic, and twin SFs. In our calculations, the three types of SFs have similar formation energy. 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 localized 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 delocalized. We found the opposite trend in zb GaN; this behavior 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 in both wz and zb.

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Phys. Rev. B 114, 115303– Published 11 August, 2026
  • Received 9 February 2026
  • Revised 1 July 2026
  • Accepted 10 July 2026
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