Abstract
Using the first principle calculations, the structural, electronic and optical properties of the monolayer graphene-like MoX2 sheet are calculated. Our results show that the chalcogenide atoms in the stability and the lattice parameters of the MoX2 sheet have a key role, although it is known that the electronic properties are more dependent on the metal atoms in these sheets. Our data also confirm semiconductor behavior of the MoX2 monolayers with direct band gap for S, Se and Te chalcogenides. Compared with the bulk compounds, they have similar structural properties but represent unique electronic and optical properties that can be used in nano-devices, nano-electronics and so on. In this work, the investigation of the chalcogenide atoms role in modifying the optical properties of these single-layer sheets, such as absorption and refraction coefficients, is carried out; the dielectric constant plays an important role. We also try to study the possibility of using these compounds on the solar energy industries and optical devices.
Highlights
Graphene is a 2D hexagonal carbon sheet [1]; its zero gap, Dirac-shaped energy levels along Γ paths and the high electron transfer rate made it a suitable material for electronic conduction and mechanical strength [2]
The results indicate that quantum confinement of carriers within monolayers can be exploited in conjunction with chemical composition to tune the optoelectronic properties of layered transition metal dichalcogenides at the nanoscale [36]
The electronic and structural properties including lattice parameters, band gap, cohesive energies, formation energies and density of states are in good agreement with previous research, so this study focuses more on optical parameters such as dielectric constant, the coefficients of reflection, refraction and absorption
Summary
Graphene is a 2D hexagonal carbon sheet [1]; its zero gap, Dirac-shaped energy levels along Γ paths and the high electron transfer rate made it a suitable material for electronic conduction and mechanical strength [2]. Because of some restrictions as zero gap, the scientists’ attention has been attracted to graphene-like structures [3, 4] so that in the last few years, by reducing the graphite thickness, achievement of monolayer and multi-layer graphene sheets has been possible [5, 6]. Besides carbon-based nanostructures [11], alternative extensively studied single-layer compositions are silicone [12], germanene [11], stanene [13], phosphorene [14] and singlelayer transition metal dichalcogenides (MX2, M = Transition metal and X = Chalcogen) [15]. The results indicate that quantum confinement of carriers within monolayers can be exploited in conjunction with chemical composition to tune the optoelectronic properties of layered transition metal dichalcogenides at the nanoscale [36]
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