Metallic impurities induced electronic transport in WSe2: First-principle calculations.

Using density functional theory calculations, we have systematically explored the effect of V, Nb and Ta impurities on the electronic transport properties of 2 H -WSe 2 . The formation energies elucidate dopants are preferred to substitute W atoms, and the incorporation of Nb into WSe 2 is most thermodynamically favorable. The crystal structures almost hold the pristine WSe 2 structure-type in spite of with slightly bond relaxation. More importantly, a pronounced electronic transport behavior has realized in all doped systems, which is mainly triggered by metal impurities. Our calculation suggests chemical doping is an effective way to precisely modulate WSe 2 performance for target technological applications. [ABSTRACT FROM AUTHOR]