摘要
自石墨烯材料被剥离以来,二维(2D)材料因其优良的性质被广泛关注.鉴于新型2D材料MA2Z4家族的成功合成与预测,利用密度泛函理论,研究了 MoGe2N4,Janus MoSiGeN4单层的结构和电子结构,并构建了九种本征点缺陷构型,分析了空位缺陷对本征体系电子特性的影响.研究表明,MoGe2N4,Janus MoSiGeN4单层的本征体系具有半导体特征,本征点缺陷中的非金属缺陷较易形成,且其可以调控体系的电子特征及光学特性.研究拓展了新型MA2Z4家族的成员,并丰富了其家族本征点缺陷性质的理论分析.
Abstract
Since the exfoliation of graphene materials,two-dimensional(2D)materials have attracted wide spread attention due to their excellent properties.Considering the successful synthesis and prediction of the new 2D material MA2Z4 family,uses density functional theory to study the structure and electronic structure of MoGe2N4 and Janus MoSiGeN4 monolayers,and constructs nine intrinsic point defect configurations to analyze the influence of vacancy defects on the electronic properties of the intrinsic system.Research has shown that the intrinsic systems of MoGe2N4 and Janus MoSiGeN4 monolayers exhibit semiconductor characteristics,and non-metallic defects in the intrinsic point defects are more easily formed,which can regulate the electronic and optical properties of the system.The research has expanded the membership of the novel MA2Z4 family and enriched the theoretical analysis of its intrinsic point defect properties.
万方数据