The structural (under 5 GPa), electronic, optical and thermodynamic (under 30 GPa) properties of bulk-PtSe2 and two-dimensional 1-Layer-PtSe2 were investigated via the first-principle calculations. The calculated equilibrium parameters are in agreement with the available experimental data, investigated using X-ray diffraction, and the theoretical results. Electronic structure calculations show that the bulk-PtSe2 is a semimetal, while the 1-Layer-PtSe2 is a semiconductor with an indirect band gap width of 0.18 eV. We also calculated their optical properties and thermodynamic properties under high temperature and high pressure.
Theoretical Chemistry Accounts – Springer Journals
Published: Aug 18, 2017
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