Triangle defect states of hexagonal boron nitride atomic layer: Density functional theory calculations
Triangle defect states of hexagonal boron nitride atomic layer: Density functional theory calculations
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DOI：
10.1103/physrevb.81.153407
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发表时间：
2010-04
影响因子：
3.7
通讯作者：
L. Yin;Hui‐Ming Cheng;R. Saito
中科院分区：
文献类型：
--
作者：
L. Yin;Hui‐Ming Cheng;R. Saito
采用密度泛函理论计算研究了六方氮化硼原子层的三角形缺陷态。具有N(B)边原子的h-BN原子层的N(B)三角形缺陷态具有受体（施主）能级。内聚能计算表明，带负电荷和正电荷时，带N三角形缺陷的h-BN原子层比带B三角形缺陷的h-BN原子层更稳定，这与最近对h-BN原子层中N三角形缺陷的实验观察结果一致。电荷分布分析表明，N(B)三角形缺陷周围的N(B)原子带负电（正电）。这种带电荷的三角形缺陷可以作为电子束聚焦的潜在纳米透镜。
Triangle defect states of hexagonal boron nitride (h-BN) atomic layer were studied by a density functional theory calculation. N(B) triangle defect states of h-BN atomic layer with N(B) edge atoms have acceptor (donor) levels. A cohesive energy calculation indicates that the h-BN atomic layer with N triangle defects is more or less stable, respectively, than that with B triangle defects when it is negatively or positively charged, which is consistent with the recent experimental observation of N triangle defects in h-BN atomic layer. Charge population analysis shows that the edge N(B) atoms surrounding the N(B) triangle defect are negatively (positively) charged. Such a charged triangle defects in h-BN may serve as a potential nanolens for electron-beam focusing.