TY - JOUR
T1 - Low-energy Ga$_{2}$O$_{3}$ polymorphs with low electron effective masses
AU - Fan, Qingyang
AU - Zhao, Ruida
AU - Zhang, Wei
AU - Song, Yanxing
AU - Sun, Minglei
AU - Schwingenschlögl, Udo
N1 - 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).
PY - 2022
Y1 - 2022
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/675757
UR - http://xlink.rsc.org/?DOI=D1CP05271C
U2 - 10.1039/d1cp05271c
DO - 10.1039/d1cp05271c
M3 - Article
C2 - 35258045
SN - 1463-9076
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
ER -