Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8147687 | Current Applied Physics | 2018 | 13 Pages |
Abstract
In this study, we investigate the Poisson's ratio of transition-metal dichalcogenides (TMDCs) with a chemical formula of MX2, where Mâ¯=â¯Mo, W and Xâ¯=â¯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 dx2ây2) 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.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Yongmin Yoo, Jin-Hoon Yang, Joo-Hyoung Lee,