MoGe_(2)N_(4),Janus MoSiGeN_(4)单层本征性质的第一性原理  

First-principles of intrinsic properties of MoGe_(2)N_(4)and Janus MoSiGeN_(4)monolayers

作　　者：张海英 邱云峰 冯继臣 白丽娜[1] ZHANG Haiying;QIU Yunfeng;FENG Jichen;BAI Lina(School of Physics and Electronic Engineering,Harbin Normal University,Harbin 150025,China)

机构地区：[1]哈尔滨师范大学物理与电子工程学院,黑龙江哈尔滨150025

出　　处：《高师理科学刊》2024年第10期58-64,共7页Journal of Science of Teachers＇College and University

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MA_(2)Z_(4)家族的成功合成与预测,利用密度泛函理论,研究了MoGe_(2)N_(4),Janus MoSiGeN_(4)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,MoGe_(2)N_(4),Janus MoSiGeN_(4)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MA_(2)Z_(4)家族的成员,并丰富了其家族本征点缺陷性质的理论分析.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 MA_(2)Z_(4)family,uses density functional theory to study the structure and electronic structure of MoGe_(2)N_(4)and Janus MoSiGeN_(4)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 MoGe_(2)N_(4)and Janus MoSiGeN_(4)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 MA_(2)Z_(4)family and enriched the theoretical analysis of its intrinsic point defect properties.

关 键 词：MA_(2)Z_(4) MXene 第一性原理 缺陷 

分 类 号：O469[理学—凝聚态物理]