Structural Parameters and Electronic Structure of Monolayers of Transition Metal Dichalcogenides from Ab Initio Calculations

• Authors: T. Woźniak , P. Scharoch , M. Winiarski
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

31.15.A-; 31.15.aj; 61.82.Fk; 73.22.-f

Discipline

• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 31.15.A-: Ab initiocalculations
• 31.15.aj: Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure
• 61.82.Fk: Semiconductors

• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 1a
• Pages: A-56-A-58

Dates

published

2016-01

Contributors

author

T. Woźniak

• Department of Theoretical Physics, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland

author

P. Scharoch

• Department of Theoretical Physics, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland

author

M. Winiarski

• Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wrocław, Poland

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Identifiers

DOI

10.12693/APhysPolA.129.A-56