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arXiv · 2210.09686

First-principles calculations on the mechanical, electronic, magnetic and optical properties of two-dimensional Janus Cr$_2$TeX (X= P, As, Sb) monolayers

Qiuyue Ma·Wenhui Wan·Yanfeng Ge·Yingmei Li·Yong Liu
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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.

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Qiuyue Ma, Wenhui Wan, Yanfeng Ge, Yingmei Li, Yong Liu. 2022-10-18. First-principles calculations on the mechanical, electronic, magnetic and optical properties of two-dimensional Janus Cr$_2$TeX (X= P, As, Sb) monolayers. https://arxiv.org/abs/2210.09686

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