硼氮掺杂对八氢萘纳米带能带结构的调控

采用基于密度泛函理论的第一性原理，研究了硼原子和氮原子掺杂对八氢萘纳米带能带结构的调控作用。研究结果显示硼原子和氮原子掺杂可以有效地调控八氢萘纳米带的能带结构：单双硼氮原子掺杂可以实现对八氢萘纳米带能带的半导体化；掺杂原子的浓度对八氢萘纳米带能带结构也有影响，提高掺杂原子浓度可以获得与单原子掺杂完全不同的能带结构。

Regulation of Boron and Nitrogen Doping on Band Structure of Phagraphene Nanoribbon

Based on the first principle of density functional theory, a study has been conducted on the effect of boron and nitrogen atoms doping on the band structure of phagraphene nanoribbons (PGNRs).The research results show that doping with boron and nitrogen atoms can effectively control the band structure of phagraphene nanoribbons: single and double boron and nitrogen atom doping can realize the semiconductorization of the energy band of phagraphene nanoribbons; the concentration of doping atoms also has an effect on the band structure of phagraphene nanoribbons; meawhile an increase in the concentration of doped atoms can obtain a completely different band structure from that of a single-atom doping.