paper

First-principles calculations on the mechanical, electronic, magnetic and optical properties of two-dimensional Janus Cr $_{2}$ TeX (X= P, As, Sb) monolayers

arXiv:2210.09686

Abstract

Janus materials possess extraordinary physical, chemical, and mechanical properties caused by symmetry breaking. Here, the mechanic properties, electronic structure, magnetic properties, and optical properties of Janus Cr $_{2}$ TeX (X= P, As, Sb) monolayers are systematically investigated by the density functional theory. Janus Cr $_{2}$ TeP, Cr $_{2}$ TeAs, and Cr $_{2}$ TeSb are intrinsic ferromagnetic (FM) half-metals with wide spin gaps and half-metallic gaps. Monte Carlo simulations based on the Heisenberg model estimate the Curie temperature (\emph{T} $_{c}$ ) of these monolayers are about 583, 608, and 597 K, respectively. Additionally, it is found that Cr $_{2}$ TeX (X= P, As, Sb) monolayers still exhibit FM half-metallic properties under biaxial strain from -6% to 6%. At last, the Cr $_{2}$ TeP monolayer has a higher absorption coefficient than the Cr $_{2}$ TeAs and Cr $_{2}$ TeSb monolayers in the visible region. The results predict that Janus Cr $_{2}$ TeX (X= P, As, Sb) monolayers with novel properties have good potential for applications in future nanodevices.

14 pages, 5 figures

First-principles calculations on the mechanical, electronic, magnetic and optical properties of two-dimensional Janus Cr2​TeX (X= P, As, Sb) monolayers

Abstract

First-principles calculations on the mechanical, electronic, magnetic and optical properties of two-dimensional Janus Cr $_{2}$ TeX (X= P, As, Sb) monolayers