First-principles study of the electronic and optical properties of Nb-doped MoSe2 by tensile strain.

A first-principles method was used to explore the influence of tensile strain on the electrical and optical characteristics of Nb-doped MoSe₂. The tensile strain has been discovered to have a higher influence on the electrical structure of the Nb-doped MoSe₂ system than pure monolayer MoSe₂. According to the energy band structure study, the pure monolayer MoSe₂ is a direct bandgap semiconductor, but the system doped with Nb instead of Mo atoms is a p-type-doped semiconductor. The bandgap of the Nb-doped MoSe₂ system decreases gradually with the increase of tensile strain, but still maintains the p-type semiconductor properties, and the bandgap of the pure monolayer MoSe₂ also decreases gradually with the increase of tensile strain. From the density of states analysis, it is found that for the total density of states of the doped system at different tensile strains, it is mainly contributed by the Mo-4d and Se-4p orbitals. The optical properties analysis showed that the doped system under tensile strain had higher absorption coefficient and reflectance peak than the Nb-doped MoSe₂ system without tensile strain. Additionally, the doped system showed redshift phenomenon in both the absorption and reflection peaks as the tensile strain increased. [ABSTRACT FROM AUTHOR]