Electronic structure calculations on MoTe2 with rotated planes

Electronic structure calculations have been carried out using Extended Huckel tight-binding method for 2H-MoTe2 for the cases both unrotated and with rotated planes. It has been found that relative rotations of the tellurium layers ranging from 5 to 16 degrees have the same total energies and total energies/atom as the unrotated structure. Moreover, an increased in metallic behavior has been observed, as long as the degrees of rotated planes are increased. Finally, good agreement has been found among previous experimental measurements in the diffraction pattern of irradiated MoTe2 and our calculated 5, 6 and 7 degrees of rotations.