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第一原理模拟和材料选用于2D范德瓦尔斯异构结构中的旋转轨道扭矩

Jinying Wang¹, Dmitri E Nikonov², Hongyang Lin³

¹Network for Computational Nanotechnology, Purdue University, West Lafayette, IN, 47907, USA.

Small (Weinheim an der Bergstrasse, Germany)

|May 1, 2024

概括

研究人员开发了一种新的方法来选旋转轨道扭矩 (SOT) 装置的材料. 这种方法确定了三个有前途的2D范德瓦尔斯异构结构,用于先进的自旋电子应用.

科学领域:

凝聚物质物理学凝聚物质物理学
材料科学材料科学材料科学
这就是Spintronics.

背景情况:

在二维范德瓦尔斯 (2D vdW) 材料中的旋转轨道扭矩 (SOT) 正在将旋转电子设备推向原子尺度.
在这些材料中发现了非常规的扭矩和新的旋转切换机制.
需要一个系统的策略来确定最佳的2D vdW材料,以实现高SOT设备性能.

研究的目的:

建立一个选策略,以确定SOT应用的最佳2D vdW材料.
为了发现新的高SOT 2D vdW异构结构.
为高效的SOT材料估计提出一个优点数字.

主要方法:

使用密度函数理论 (DFT) 和非平衡格林函数 (NEGF) 的组合.
在各种2D vdW双层异构结构中计算SOT.
为快速SOT估计开发了一个优点数字.

主要成果:

确定了三种高SOT系统:WTe₂/CrSe₂,MoTe₂/VS₂,以及NbSe₂/CrSe₂. 这三种SOT系统主要包括:WTe₂/CrSe₂,MoTe₂/VS₂,以及NbSe₂.
为高效的SOT估计提出了一种新的优点数字.
证明了SOT材料高通量选的潜力.

结论:

开发的DFT+NEGF方法和优点图使2D vdW材料的SOT应用程序的有效选成为可能.
已识别的异构结构显示出下一代自旋电子器件的前景.
这项工作为加速发现用于先进SOT技术的材料奠定了基础.

关键词:

这是一个二维的2D.这是第一原则.材料选材料选材料选材料选旋转轨道扭矩矩范德瓦尔斯异构结构的异构结构

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