Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains

Semiconducting transition metal dichalcogenides (TMDs) are emerging as the potential alternatives to graphene. As in the case of graphene, the monolayer of TMDs can easily be exfoliated using mechanical or chemical methods, and their properties can also be tuned. At the same time, semiconducting TMDs (MX(2); M = Mo, W and X = S, Se, Te) possess an advantage over graphene in that they exhibit a band gap whose magnitude is appropriate for applications in the opto-electronic devices. Using ab initio simulations, we demonstrate that this band gap can be widely tuned by applying mechanical strains. While the electronic properties of graphene remain almost unaffected by tensile strains, we find TMDs to be sensitive to both tensile and shear strains. Moreover, compared to that of graphene, a much smaller amount of strain is required to vary the band gap of TMDs. Our results suggest that mechanical strains reduce the band gap of semiconducting TMDs causing an direct-to-indirect band gap and a semiconductor-to-metal transition. These transitions, however, significantly depend on the type of applied strain and the type of chalcogenide atoms. The diffuse nature of heavier chalcogenides require relatively more tensile and less shear strain (when the monolayer is expanded in y-direction and compressed in x-direction) to attain a direct-to-indirect band gap transition. In addition, our results demonstrate that the homogeneous biaxial tensile strain of around 10% leads to semiconductor-to-metal transition in all semiconducting TMDs, while through pure shear strain this transition can only be achieved by expanding and compressing the monolayer of MTe(2) in the y- and x-directions, respectively. Our results highlight the importance of tensile and pure shear strains in tuning the electronic properties of TMDs by illustrating a substantial impact of the strain on going from MS(2) to MSe(2) to MTe(2).