First-principles study on the electrical and thermal properties of the semiconducting Sc₃(CN)F₂ MXene.

ABSTRACT: The two-dimensional materials MXenes have recently attracted interest for their excellent performance from diverse perspectives indicated by experiments and theoretical calculations. For the application of MXenes in electronic devices, the exploration of semiconducting MXenes arouses particular interest. In this work, despite the metallic properties of Sc₃C₂F₂ and Sc₃N₂F₂, we find that Sc₃(CN)F₂ is a semiconductor with an indirect band gap of 1.18 eV, which is an expansion of the semiconducting family members of MXene. Using first-principles calculations, the electrical and thermal properties of the semiconducting Sc₃(CN)F₂ MXene are studied. The electron mobilities are determined

SUBMITTER: Luo K 

PROVIDER: S-EPMC9081388 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature