Influence of impurities on structural, electronic and optical properties of graphene-like nano-layers MoSe2

Abstract

In this study, using the calculations of the first principle, the effects of metal impurities of Cr and Mn with different impurities percentages are investigated on the structural, electronic and optical properties of graphene-like MoSe2. The calculations show, doping by impurities causes to obtain the more stable compounds. It also reduces the band gap about a few tenths eV compared to their pure composition. Impurities can also cause the direct gap to move from one point to another one or depending on the impurity type causes the compound nature changes from a semiconductor to a magnetic half-metal. Another important finding of this study is that as the type and percentage of impurity affect the electronic properties, they can also influence the degree of change in optical properties such as the expansion of spectrum, the reduction of the peaks and their integration. Although we can predict based on the previous study, the process of increasing the percentage of impurities leads to loss of some peaks, it seems, ultimately leads to an increase in the total absorption of the electromagnetic spectrum. Compared to the pure compound, the impure compounds exhibit similar structural properties but depict unique electronic and optical properties that can be used in nano-parts, nano-electronics as well as in the absorber plates of solar cells and optical instruments and so on.