Edge States of Zigzag Boron Nitride Nanoribbons
Edge States of Zigzag Boron Nitride Nanoribbons
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DOI：
10.1143/jpsj.78.074713
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发表时间：
2009-07
影响因子：
1.7
通讯作者：
F. Zheng;K. Sasaki;R. Saito;W. Duan;B. Gu
中科院分区：
文献类型：
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作者：
F. Zheng;K. Sasaki;R. Saito;W. Duan;B. Gu
对锯齿形氮化硼纳米带(ZBNNRs)进行了紧束缚(TB)计算。为了重现密度泛函计算，得到了Tb参数。给出了位于电导(价)带底部(顶部)附近的B(N)边态的解析表达式。边缘附近势的修正对于解释边缘态的小能量色散是很重要的。ZBNNR的能带宽度随着带宽的增加而减小，这可以用边电势来解释。在考虑Hubbard库仑相互作用的情况下，讨论了ZBNNR的半金属性质。
Tight-binding (TB) calculation for zigzag boron nitride nanoribbons (ZBNNRs) is presented. The TB parameters are obtained so as to reproduce density functional calculation. The analytical expressions of boron (nitrogen) edge states that lie near the bottom (top) of conductance (valence) bands are given. The modification of the potential near the edge is found to be important in explaining the small energy dispersion of the edge states. The energy band gap of ZBNNR decreases with increasing ribbon width, which is explained by the edge potential. We also discuss the half metallicity for ZBNNR by considering the Hubbard-type Coulomb interaction.