Structure, Stability, and Superconductivity of Two-Dimensional Janus NbSH Monolayers: A First-Principle Investigation.

ABSTRACT: Two-dimensional Janus materials have unique structural characteristics due to their lack of out-of-plane mirror symmetry, resulting in many excellent physical and chemical properties. Using first-principle calculations, we performed a detailed investigation of the possible stable structures and properties of two-dimensional Janus NbSH. We found that both Janus 1T and 2H structures are semiconductors, unlike their metallic counterparts MoSH. Furthermore, we predicted a new stable NbSH monolayer using a particle swarm optimization method combined with first-principle calculations. Interestingly, the out-of-plane mirror symmetry is preserved in this newly found 2D structure. Furthermore, the newly found NbSH is metallic and exhibits intrinsic superconducting behavior. The superconducting crit

SUBMITTER: Li Y 

PROVIDER: S-EPMC10385167 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature