原子尺度构建二维材料的第一性原理计算研究

First principles calculation of two-dimensional materials at an atomic scale

随着信息技术的不断进步,核心元器件朝着运行速度更快、能耗更低、尺寸更小的方向快速发展.尺寸不断减小导致的量子尺寸效应使得材料和器件呈现出许多与传统三维体系不同的新奇物性.从原子结构出发,预测低维材料物性、精准合成、表征、调控并制造性能良好的电子器件,对未来电子器件的发展及相关应用具有至关重要的意义.理论计算能在保持原子级准确度的情况下高效、低耗地预测材料结构、物性、界面效应等,是原子制造技术中不可或缺的重要研究手段.本综述从第一性原理计算角度出发,回顾了近年来其在二维材料结构探索、物性研究和异质结构造等方面的应用及取得的重要进展,并展望了在原子尺度制造背景下二维材料的发展前景.

With the continuous development of information and technology,core components are developing rapidly toward faster running speed,lower energy consumption,and smaller size.Due to the quantum confinement effect,the continuous reduction of size makes materials and devices exhibit many exotic properties that are different from the properties of traditional three-dimensional materials.At an atomic scale level,structure and physical properties,accurately synthesizing,characterizing of materials,property regulation,and manufacturing of electronic devices with good performance all play important roles in developing the electronic devices and relevant applications in the future.Theoretical calculation can efficiently predict the geometric structure,physical properties and interface effects with low consumption but high accuracy.It is an indispensable research means of atomic level manufacturing technology.In this paper,we review the recent progress of twodimensional materials from the theoretical perspective.This review is divided into three parts,i.e.twodimensional layered materials,two-dimensional non-layered materials,and two-dimensional heterostructures.Finally,we draw some conclusions and suggest some areas for future investigation.