Issue 11, 2022

Low-energy Ga2O3 polymorphs with low electron effective masses

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.

Graphical abstract: Low-energy Ga2O3 polymorphs with low electron effective masses

Supplementary files

Article information

Article type
Paper
Submitted
17 Nov 2021
Accepted
22 Feb 2022
First published
08 Mar 2022
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2022,24, 7045-7049

Low-energy Ga2O3 polymorphs with low electron effective masses

Q. Fan, R. Zhao, W. Zhang, Y. Song, M. Sun and U. Schwingenschlögl, Phys. Chem. Chem. Phys., 2022, 24, 7045 DOI: 10.1039/D1CP05271C

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