Study on the electronic properties of M6X6 (M = Mo, W; X = S, Se, Te) nanowire arrays

Abstract The stability of M6X6 (M = Mo, W; X  = S, Se, Te) nanowire arrays was investigated with different displacements and rotation angles (α, β) by first-principles calculations. Among the four arrays (including square, centered square, hexagonal I, and hexagonal II), the hexagon I array having α = 15° is most stable. Interestingly, by arranging the nanowires into such an array, we found that the isolated M6X6 (X = Te) nanowires could be transformed from semiconductor to metal by coupling between individual nanowires, while the isolated M6X6 (X = S, Se) nanowires kept the original metallic nature unchanged.