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

Highlights: • The hexagonal I array is most stable. • The isolated M₆X₆ nanowires can be transformed from semiconductor to metal. • The array does not change the metallicity of the M₆X₆ nanowires. 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.