Abstract
In this work, first-principles calculations of electronic structure and polarization property of ϵ-Ga2O3 have been carried out. To obtain an accurate energy bandgap, the GGA + U formalism is employed, where U refers to on-site Coulomb energy and is applied on the O atoms (UO). Using appropriate lattice constants and numerical fitting, a value of 7 eV for UO has been identified as an optimum choice, yielding a bandgap of 4.87 eV. The electron effective mass at the Γ point is found to be isotropic in nature and equals to 0.24m 0. Finally, the GGA + U framework has been used for the calculation of spontaneous and piezoelectric polarization coefficients, which are extracted to be 23.3 μC cm-2 and 79 μC cm-2, respectively.
Original language | English |
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Article number | 125904 |
Journal | Materials Research Express |
Volume | 6 |
Issue number | 12 |
DOIs | |
Publication status | Published - 22 Nov 2019 |
Externally published | Yes |
Keywords
- GGA+U
- bandstructure
- first-principles
- polarization
- ϵ-GaO