PDF(Pubmed)
Abstract：
Two-dimensional material hexagonal boron nitride (h-BN), and its one-dimensional thin strips, boron nitride nanoribbons (BNNRs) are electrically insulating with high thermal stability, making them excellent thermal conductors suitable for high-temperature application. BNNRs are wide bandgap semiconductors with bandgaps ranging from 4 to 6 eV. This study investigates the electronic properties of BNNRs with single vacancy defects in armchair and zigzag configurations. The nearest-neighbour tight-binding model and numerical method were used to simulate the electronic properties of BNNRs with a single vacancy, including band structure and local density of states. The alpha and beta matrices were adjusted to account for missing boron or nitrogen atoms. Furthermore, a small perturbations were introduced to model the effects of impurities and edge imperfections. The simulation result from this work was compared with pristine BNNRs to examine the impact of a single vacancy on their electronic properties. The findings reveal that both armchair and zigzag BNNRs with single vacancy defects exhibit distorted band structures and local density of states due to the delocalization of pz orbitals. The valence bands show a higher concentration of nitrogen, while the conduction bands are richer in boron. These findings provide insights into how vacancy defects and edge perturbations can influence the electronic properties of BNNRs, which can guide the design and optimization of BNNR-based electronic devices in future research.
摘要：
二维材料六方氮化硼(h-BN),和它的一维细条，氮化硼纳米带（BNNRs）是电绝缘的，具有高热稳定性，使它们优良的热导体适用于高温应用。BNNR是带隙范围为4至6eV的宽带隙半导体。这项研究调查了在扶手椅和锯齿形构型中具有单空位缺陷的BNNR的电子特性。采用最近邻紧束缚模型和数值方法模拟了具有单个空位的BNNR的电子性质，包括能带结构和局域态密度。调整α和β基质以考虑缺失的硼或氮原子。此外，引入了一个小扰动来模拟杂质和边缘缺陷的影响。将这项工作的模拟结果与原始BNNR进行比较，以检查单个空位对其电子特性的影响。研究结果表明，由于pz轨道的离域化，具有单空位缺陷的扶手椅和锯齿形BNNR都表现出扭曲的能带结构和局部态密度。价带显示较高浓度的氮，而导带富含硼。这些发现提供了有关空位缺陷和边缘扰动如何影响BNNRs的电子特性的见解，可以指导未来研究中基于BNNR的电子器件的设计和优化。
