硼烯纳米带能带结构和态密度的第一性原理研究

基于密度泛函理论，采用第一性原理的方法计算H修饰边缘不同宽度硼稀纳米带的电荷密度、电子能带结构、总态密度和分波态密度。结果表明，硼烯纳米带的宽度大小影响着材料的导电性能，宽度5的硼烯纳米带是间接带隙简并半导体，带隙值为0.674 eV，而宽度7的硼烯纳米带却具有金属材料的性质。分波态密度表明，宽度5的硼烯纳米带的费米能级附近主要是由B-2s、2p电子态贡献，H-1s主要贡献于下价带且具有局域性，消除了材料边缘的不稳定性。宽度7的B-2p和H-1s电子态贡献的导带和价带处于主导地位，费米能级附近B-2p和H-1s电子态的杂化效应影响材料的整体发光性能。

Energy Band Structure and Density of States of Borophene Nanoribbons: The First Principle Calculations

The charge density, energy band structure, density of states and project density of states of H-terminated borophene nanoribbons with different widths are studied using the first principle calculations based on density functional theory. The results show that the conductive properties of boron nanoribbons with different widths are completely different. The borophene nanoribbons with width-5 are degenerate semiconductors and the band gap value is 0.674 eV. The energy band structure of borophene nanoribbons with width-7 has metal properties. The project density of states indicates that the near Fermi level of width-5 is mainly contributed by B-2s, 2p electronic states. The low-valence band is induced by H-1s electronic states with localization for eliminating unstability of edge. The contributions of B-2p and H-1s electronic states are dominant with width-7. The hybridization effect of B-2p and H-1s electron states near the Fermi energy level affects the whole material property.