First-principles study on the Poisson's ratio of transition-metal dichalcogenides

In this study, we investigate the Poisson's ratio of transition-metal dichalcogenides (TMDCs) with a chemical formula of MX2, where M = Mo, W and X = S, Se, respectively, from first-principles. Through density functional theory calculations, it is demonstrated that the Poisson's ratio of MX2 exhibits not only a substantial difference between the planar and vertical values but also a systematic dependence on the chalcogen species. Among the TMDCs, MoS2 displays the strongest anisotropy, which entails a distinctive contracting response under a planar strain. We find that such pronounced anisotropy in the Poisson's ratio of the TMDCs originates from the different filling of the in- (px, py, dxy, and dx2−y2) and out-of-plane (pz, dyz, dzx, and dz2) electronic orbitals depending on the transition-metal elements. These findings shed a new light on the elastic properties of TMDCs which continue to be interesting and show intriguing phenomena.