Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 25, Issue 22, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/0953-8984/25/22/225503
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Funding
- US Department of Energy, Office of Nuclear Energy [00091204, 81.049]
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Our first-principles calculations show that the ordering of stoichiometric cation vacancies in Ga2Se3 has a large influence on the bandgap, up to 0.55 eV. Therein, the zigzag-line vacancy-ordered Ga2Se3 has the maximum bandgap (similar to 2.56 eV direct bandgap), and the straight-line vacancy-ordered Ga2Se3 has the minimum bandgap (similar to 1.99 eV indirect bandgap) at 0 K, according to scGW calculations. The bandgap difference (0.55 eV) is almost the same for normal density functional theory (DFT) calculations, hybrid DFT calculations and GW calculations. The calculation results are consistent with the experimental bandgap range of 2.0-2.6 eV at room temperature. Also, hydrostatic pressure (<9 GPa) tends to increase the bandgap, consistent with the experiments in the literature.
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