AI 中文总结
研究MSe2/WTe2（M = V、Cr、Mn、Fe和Co）范德华异质双层，通过第一性原理计算，发现取代W、形成异质界面会重构能带结构与产生磁各向异性，MnSe2/WTe2等有半金属性等特性，表明界面工程使其有望用于下一代低维自旋电子应用。
AI 中文摘要
二维范德华异质双层为下一代自旋电子器件的发展提供了一个有吸引力的平台。本文通过第一性原理计算研究了MSe2/WTe2（M = V、Cr、Mn、Fe和Co）范德华异质双层的结构、电子和磁性特性。发现AA'构型的原始WSe2/WTe2异质双层在能量上是有利的，具有0.70 eV的带隙和II型能带排列，为控制载流子输运提供了理想平台。用3d过渡金属原子取代W会诱导长程磁有序并重构自旋分辨电子能带结构。异质界面的形成导致明显的电荷重新分布和固有内建电场，从而引起界面诱导的电子重构。MnSe2/WTe2异质双层表现出半金属性，而FeSe2/WTe2异质双层同时表现出半金属性和自旋分辨II型能带排列。界面电子重构进一步产生显著的垂直磁各向异性，使MnSe2从孤立单层中面内易轴（MAE值为1.10 meV）转变为异质双层中面外稳定易轴（MAE值为20.8 meV）。在所有结构中，CoSe2/WTe2异质双层表现出最高居里温度（273.87 K）。这些结果表明界面工程使MSe2/WTe2异质双层成为下一代低维自旋电子应用的有前途候选者。
英文摘要
Two-dimensional van der Waals heterobilayers provide an attractive platform for the development of next-generation spintronic devices. Here, first-principles calculations are performed to investigate the structural, electronic and magnetic properties of MSe2/WTe2 (M = V, Cr, Mn, Fe, and Co) van der Waals heterobilayers. The pristine WSe2/WTe2 heterobilayer in AA'-configuration is found to be energetically favorable and exhibits type-II band alignment with a band gap of 0.70 eV, and this provides an ideal platform for controlling carrier transport. Substituting W with 3d transition metal atoms, induces long-range magnetic ordering and reconstructs the spin-resolved electronic band structure. The formation of the heterointerface generates pronounced charge redistribution and an intrinsic built-in electric field, leading to interface-induced electronic reconstruction. MnSe2/WTe2 heterobilayer exhibits half-metallicity, whereas FeSe2/WTe2 heterobilayer simultaneously exhibits half-metallicity and spin-resolved type-II band alignment. Interfacial electronic reconstruction further produces a substantial perpendicular magnetic anisotropy, driving MnSe2 from an in-plane easy axis with MAE value of 1.10 meV in the isolated monolayer to a robust out-of-plane easy axis with MAE value of 20.8 meV in the heterobilayer. Among all the structures, CoSe2/WTe2 heterobilayer exhibits maximum Curie temperature (273.87 K). The combined results establish that interface engineering makes MSe2/WTe2 heterobilayers as a promising candidates for next-generation low-dimensional spintronic applications.
Comments1-15 Page MAnuscript, 16-19 supporting Information,
