Open AccessStructural and electronic properties of 2D chalcogenides
Author(s) -
Ibrahim Yahaya Muhammad
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1719/1/012029
Subject(s) - van der waals force , density functional theory , electronic structure , heterojunction , materials science , band gap , hybrid functional , transition metal , electronic band , condensed matter physics , nanotechnology , computational chemistry , chemistry , physics , quantum mechanics , molecule , optoelectronics , biochemistry , catalysis
Two-dimensional (2D) materials and their heterostructures are useful in electronic applications, especially with the drive towards more and more miniaturization. Using first-principles calculations, we study the structural and electronic properties of some transition metal dichalcogenides and diselenides (MoS 2 , MoSe 2 , WS 2 , WSe 2 ). Our studies were based on density functional theory (DFT) as implemented in the Quantum ESPRESSO package. 2D layered materials present a huge challenge for DFT as a result of interlayer van der Waals (vdW) interaction which is absent from the typical DFT exchange-correlation functional. In order to account for the van der Waals interactions between layers, we applied the semi-empirical DFT-D2 method of Grimme and the revised Vydrov-Van Voorhis non-local correlation functional (rVV10). We show that the two approaches give similar structural properties. We also found that the size of the electronic band gap of these structures changes with respect to the number of layers stacked.