CAJ | 학술논문

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。
본문이용밀도범함이론방법연구료단층담화붕중다원자공위결함적결구화은정성。연구발현결함다위대칭결구，병차존재환수현상。통과대불동척촌결함리해능적회귀분석，발현대우척촌교대적결함，주위적담원자수월다，결함월은정，해결론흔호적해석료실험중관찰도적현상。
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.