Electronic structure and thermoelectric properties of Mo-based dichalcogenide monolayers locally and randomly modified by substitutional atoms.

ABSTRACT: Density functional theory and Boltzmann transport equations are used to investigate electronic band structure and thermoelectric (TE) properties of different two-dimensional (2D) materials containing Mo, S, Nb, Se, and Te. In MoS₂-based monolayers (MLs) the substitution of S atoms by Te atoms up to the concentration of 12.5 at% leads to a more significant change of the band structure than in the corresponding case with Se atoms. In particular, the bandgap is reduced. At a high concentration of Se or Te the electronic structure becomes more similar to that of the SeMoS or TeMoS Janus layers, and the MoSe₂ or MoTe₂ MLs. It is found that local and random introduction of substitutional Se or Te atoms yields not very different results. The substitution of Mo by

SUBMITTER: Vallinayagam M 

PROVIDER: S-EPMC9058219 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature