论文标题
二维Janus cr $ _2 $ tex（x = p，as，sb）单层的机械，电子，磁性和光学特性上的第一原理计算
First-principles calculations on the mechanical, electronic, magnetic and optical properties of two-dimensional Janus Cr$_2$TeX (X= P, As, Sb) monolayers
论文作者
论文摘要
Janus材料具有由对称性破裂引起的特性，化学和机械性能。在这里，Janus cr $ _2 $ tex（x = p，as，sb）单层的机械性能，电子结构，磁性和光学性能是由密度功能理论系统地研究的。 Janus cr $ _2 $ tep，cr $ _2 $茶和Cr $ _2 $ tesb是内在的铁磁（FM）半米，具有宽的自旋差距和半金属的差距。基于海森堡模型的蒙特卡洛模拟估计这些单层的库里温度（\ emph {t} $ _ c $）分别约为583、608和597 K。此外，发现Cr $ _2 $ tex（x = p，as，sb）单层仍然在双轴菌株下表现出FM半金属属性，从-6％到6％。最后，Cr $ _2 $ TEP单层具有比CR $ _2 $茶和Cr $ _2 $ _2 $ tesb单层的吸收系数更高。结果预测，具有新型属性的Janus Cr $ _2 $ tex（x = p，as，sb）单层具有良好的潜力，可以在未来的Nanodevices中应用。
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.
