Low-energy Ga2O3 polymorphs with low electron effective masses

Qingyang Fan; Ruida Zhao; Wei Zhang; Yanxing Song; Minglei Sun; Udo Schwingenschlögl

doi:10.1039/d1cp05271c

Low-energy Ga₂O₃ polymorphs with low electron effective masses

Phys Chem Chem Phys. 2022 Mar 16;24(11):7045-7049. doi: 10.1039/d1cp05271c.

Authors

Qingyang Fan^{1

2}, Ruida Zhao¹, Wei Zhang³, Yanxing Song³, Minglei Sun⁴, Udo Schwingenschlögl⁴

Affiliations

¹ College of Information and Control Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, China.
² Shaanxi Key Laboratory of Nano Materials and Technology, Xi'an, 710055, China. fanqy@xauat.edu.cn.
³ School of Microelectronics, Xidian University, Xi'an 710071, China.
⁴ Applied Physics Program, Physical Science and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia. udo.schwingenschlogl@kaust.edu.sa.

PMID: 35258045
DOI: 10.1039/d1cp05271c

Abstract

We predict three Ga₂O₃ polymorphs with P2₁/c or Pnma symmetry. The formation energies of P2₁/c Ga₂O₃, Pnma-I Ga₂O₃, and Pnma-II Ga₂O₃ are 57 meV per atom, 51 meV per atom, and 23 meV per atom higher than that of β-Ga₂O₃, respectively. All the polymorphs are shown to be dynamically and mechanically stable. P2₁/c Ga₂O₃ is a quasi-direct wide band gap semiconductor (3.83 eV), while Pnma-I Ga₂O₃ and Pnma-II Ga₂O₃ are direct wide band gap semiconductors (3.60 eV and 3.70 eV, respectively). Simulated X-ray diffraction patterns are provided for experimental confirmation of the predicted structures. The polymorphs turn out to provide low electron effective masses, which is of great benefit to high-power electronic devices.