RT Journal Article
T1 Theoretical study of structural and electronic properties of 2H-phase transiton metal dichalcogenides
A1 Pisarra, Michele
A1 Díaz Blanco, Cristina
A1 Martín, Fernando
AB Computational physics and chemistry are called to play a very important role in the development of new technologies based on two-dimensional (2D) materials, reducing drastically the number of trial and error experiments needed to obtain meaningful advances in the field. Here, we present a thorough theoretical study of the structural and electronic properties of the single-layer, double-layer, and bulk transition metal dichalcogenides MoS2, MoSe2, MoTe2, WS2 , WSe2, and WTe2 in the 2H phase, for which only partial experimental information is available.We show that the properties of these systems depend strongly on the density functional theory approach used in the calculations and that inclusion of weak dispersion forces is mandatory for a correct reproduction of the existing experimental data. By using the most accurate functionals, we predict interlayer separations, direct and indirect band gaps, and spin-orbit splittings in those systems for which there is no experimental information available. We also discuss the variation of these properties with the specific chalcogen and transition metal atom
PB American Physical Society
SN 2469-9950
YR 2021
FD 2021
LK https://hdl.handle.net/20.500.14352/92077
UL https://hdl.handle.net/20.500.14352/92077
LA eng
NO Pisarra, M., Diáz, C., & Martín, F. (2021). Theoretical study of structural and electronic properties of 2H-phase transition metal dichalcogenides. Physical Review B, 103(19). https://doi.org/10.1103/PHYSREVB.103.195416
NO Ministerio de Economía y Competitividad (España)
NO Ministerio de Ciencia e Innovación (España)
DS Docta Complutense
RD 6 oct 2024