Electro-optical properties of zigzag and armchair boron nitride nanotubes under a transverse electric field: Tight binding calculations
Electro-optical properties of zigzag and armchair boron nitride nanotubes under a transverse electric field: Tight binding calculations
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DOI：
10.1016/j.jpcs.2011.11.013
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发表时间：
2012-02-01
影响因子：
4
通讯作者：
Behzad, Somayeh
中科院分区：
文献类型：
--
作者：
Chegel, Raad;Behzad, Somayeh
在紧束缚近似下，研究了锯齿形和扶手型BNNTs在均匀横向电场中的电光性质。研究发现，电场改变了能带结构，分裂了能带简并，这些影响反映在DOS和JDOS谱中。观察到禁带宽度随电场的变化而减小。这种间隙减小随着直径的增大而增大，并且与手性无关。给出了计算闭合带隙所需电场的解析函数，与密度泛函理论计算结果吻合较好。此外，我们还发现较大直径的管子比小管子更敏感。具有相似半径的扶手管和锯齿管的DOS和JDOS谱中峰的数目和位置取决于电场强度。(C)2011爱思唯尔有限公司。保留所有权利。
The electro-optical properties of zigzag and armchair BNNTs in a uniform transverse electric field are investigated within tight binding approximation. It is found that the electric field modifies the band structure and splits band degeneracy where these effects reflect in the DOS and JDOS spectra. A decrease in the band gap, as a function of the electric field, is observed. This gap reduction increases with the diameter and it is independent of chirality. An analytic function to estimate the electric field needed for band gap closing is proposed which is in good agreement with DFT results. In additional, we show that the larger diameter tubes are more sensitive than small ones. Number and position of peaks in DOS and JDOS spectra for armchair and zigzag tubes with similar radius are dependent on electric field strength. (C) 2011 Elsevier Ltd. All rights reserved.