Low-energy Ga$_{2}$O$_{3}$ polymorphs with low electron effective masses

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

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


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.
Original languageEnglish (US)
JournalPhysical Chemistry Chemical Physics
StatePublished - 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-03-10
Acknowledgements: The authors acknowledge generous financial support from the National Natural Science Foundation of China (No. 61804120), China Postdoctoral Science Foundation (No. 2019TQ0243 and 2019M663646), Key Scientific Research Plan of the Education Department of Shaanxi Province (Key Laboratory Project) (No. 20JS066), and Young Talent Fund of the University Association for Science and Technology in Shaanxi, China (No. 20190110). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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