The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations

The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Theoretical Chemistry Accounts Springer Journals

The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations

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Publisher
Springer Berlin Heidelberg
Copyright
Copyright © 2017 by Springer-Verlag GmbH Germany
Subject
Chemistry; Theoretical and Computational Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Atomic/Molecular Structure and Spectra
ISSN
1432-881X
eISSN
1432-2234
D.O.I.
10.1007/s00214-017-2123-x
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Theoretical Chemistry AccountsSpringer Journals

Published: Aug 18, 2017

References

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