Chirality effect of mechanical and electronic properties of monolayer MoS2 with vacancies

Abstract We present first principles theory calculations about the chirality and vacancy effects of the mechanical and electronic properties of monolayer MoS 2 . In the uni-axial tensile tests, chirality effect of the mechanical properties is negligible at zero strain and becomes significant with the increasing strain, regardless of vacancies. The existence of vacancies decreases the Young's modulus and ultimate strength of the MoS 2 structure. During the uni-axial tensile tests, the band gap decreases with the increasing strain, regardless of chirality and vacancies. The band gap is reduced with the intermediate state brought by the existence of vacancies. No chirality effect can be observed on the band gap variations of perfect MoS 2 . Chirality effect appears to the band gap variation of defected MoS 2 due to the local lattice relaxation near the vacancies.