理论研究Stone-Wales缺陷和C掺杂对手性BN纳米带的带隙调控

发布时间：2018-02-20 15:41

本文关键词： BN纳米带 Stone-Wales缺陷第一性原理带隙调控　出处：《人工晶体学报》2017年07期 　论文类型：期刊论文

【摘要】：通过第一性原理密度泛函理论的方法,研究了Stone-Wales缺陷和C掺杂对手性BN纳米带的带隙调控。结果表明,Stone-Wales缺陷使得BN纳米带的价带顶(VBM)和导带底(CBM)的占据态发生变化,从而引入了缺陷能级降低了带隙,但Stone-Wales缺陷的个数对带隙的大小影响不明显。电子结构计算表明,带Stone-Wales缺陷的BN纳米带的缺陷能级主要是由VBM附近形成N-N原子的类π键轨道和CBM附近形成B-B原子的类σ键分布决定。通过在带Stone-Wales缺陷的BN纳米带中引入C掺杂改变杂质能级的分布,在VBM附近形成了C-C原子的类σ键轨道和CBM附近形成了C-B原子的类σ键,这样可以进一步降低BN纳米带的带隙,拓展了BN纳米带的应用。
[Abstract]:Through the method of first principle density functional theory, studied the Stone-Wales defect and doping of C chiral BN nanobelts with bandgap control. The results showed that the Stone-Wales defect makes the BN nanobelts valence band (VBM) and the bottom of the conduction band (CBM) of the occupied state changes, and the introduction of the defect level reduces the band gap. But a number of Stone-Wales defect size affect the band gap is not obvious. The calculation shows that the electronic structure, with Stone-Wales defect BN nanobelts defect level is mainly formed near the B-B atom bond class class pi bond orbit formed by VBM and N-N atoms near the CBM distribution decision. Through the distribution of the BN nanoparticles with Stone-Wales defect with the introduction of C doping can change the impurity levels in the vicinity of VBM, forming a kind of bonding of C-B atoms near the class sigma bonding orbital C-C atoms and CBM, which could further reduce the band gap of BN nanobelts, extension of BN Na The application of rice belt.

【作者单位】：广东石油化工学院应用物理系;
【基金】：国家自然科学基金(61475195,11547201) 广东省自然科学基金(2015A030313873)
【分类号】：O469

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