Electronic conductivity of two-dimensional VS2 monolayers: A first principles study

Our first-principles calculations suggest the electronic conductivity of 2D VS 2 doped with all the transition elements (Me). The results show that W, Re, and Co are most effective dopants to improve the electronic conductivity of 2D VS 2 . It is also concluded that the electronic conductivity is associated with the band gap and lattice distortion of VS 2 . A narrowed band gap and a shrinkage of Me-S bond would lead to a high electronic conductivity of doped VS 2 system. Two-dimensional (2D) VS 2 is expected to be an encouraging candidate for Li ion batteries owing to its good cycling stability and large capacity. Most of the recent works, however, focused on the ionic conductivity of 2D VS 2 , and little attention had been paid to its electronic conductivity. In this paper, first-principles calculations were carried out to figure out the electronic conductivity of 2D VS 2 doped with all the transition elements (Me). The results show that W, Re, and Co are most effective dopants to improve the electronic conductivity of 2D VS 2 . It is also concluded that the electronic conductivity is associated with the band gap and lattice distortion of VS 2 . A narrowed band gap and a shrinkage of Me-S bond would lead to a high electronic conductivity of doped VS 2 system.