First-principle calculations of electronic structures and polar properties of (κ, )-Ga2O3
Physical properties of κ- and -Ga2O3 are investigated using density functional theory. We utilized the supercell method considering the partial occupancies in -Ga2O3. The polarization values of these materials were analyzed to overcome the inconsistency between experimental and theoretical studies....
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Published in | Applied physics express Vol. 11; no. 6 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
The Japan Society of Applied Physics
01.06.2018
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Online Access | Get full text |
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Summary: | Physical properties of κ- and -Ga2O3 are investigated using density functional theory. We utilized the supercell method considering the partial occupancies in -Ga2O3. The polarization values of these materials were analyzed to overcome the inconsistency between experimental and theoretical studies. The polarization values of κ- and -Ga2O3 were ∼26.39 and 24.44 µC/cm2, respectively. The bandgap values of 4.62 and 4.27 eV were estimated with the hybrid functional method, which suggested an underestimation of the PBEsol functional values of 2.32 and 2.06 eV for κ- and -Ga2O3, respectively. |
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ISSN: | 1882-0778 1882-0786 |
DOI: | 10.7567/APEX.11.061101 |