Structural Parameters and Electronic Structure of Monolayers of Transition Metal Dichalcogenides from Ab Initio Calculations
T. Woźniaka, P. Scharoch a and M.J. Winiarski b
aDepartment of Theoretical Physics, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland
bInstitute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław, Poland
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Structural and electronic properties of the 2H-MX2 (M = Mo, W; X = S, Se, Te) monolayers are investigated in terms of density functional theory methods. A comparison of structural parameters, energy gaps and spin-orbit coupling driven splittings obtained with different pseudopotential methods and various parametrization of exchange-correlation functional is presented.

DOI: 10.12693/APhysPolA.129.A-56
PACS numbers: 31.15.A-, 31.15.aj, 61.82.Fk, 73.22.-f