单层氮化硼空位缺陷的形成与稳定性的研究  

The Study of the Formation and Stability of Vacancy Defect in BN Atomic Single- layer

作　　者：欧阳艺昕 孙卿[1] 陈乾[1] 王金兰[1] 

机构地区：[1]东南大学物理系,江苏南京211189

出　　处：《化工时刊》2014年第9期4-8,共5页Chemical Industry Times

基　　金：国家自然科学基金项目(编号为:11104239;21373045);江苏省自然科学基金项目(编号为:BK20130016;BK2012322)

摘　　要：本文利用密度泛函理论方法研究了单层氮化硼中多原子空位缺陷的结构和稳定性。研究发现缺陷多为对称结构,并且存在幻数现象。通过对不同尺寸缺陷离解能的回归分析,发现对于尺寸较大的缺陷,周围的氮原子数越多,缺陷越稳定,该结论很好的解释了实验中观察到的现象。The stability of multi -vacancies with different sizes in single layer boron nitride （ SL -BN ） was carefully investigated with density functional theory calculation. The SL-BN with vacancies was energetically favor symmetric structures without edge reconstruction. And the magic number of vacancy size was observed in the system. The relationship between the dissociation energy and atoms around the defects were explored using regression analysis. The results revealed that, for lager vacancies, more nitrogen atoms at the edge would make them more stable, which can well explain the experimental phenomenon.

关 键 词：氮化硼 二维材料 空位缺陷 

分 类 号：O613.81[理学—无机化学]