三四五族元素掺杂对五元环石墨烯电学性能的影响
Adjusting electronic properties of penta-graphene with group Ⅲ-Ⅳ-Ⅴdopants

本文基于第一性原理计算研究了一种以五元环作为基本结构单元所构成的碳同素异性体--五元环石墨烯。五元环石墨烯具有准直接带隙的特征。本文讨论了三四五族中的原子替换掺杂五元环石墨烯后对其结构和禁带宽度的影响。其中，硼原子和氮原子掺杂后五元环石墨烯呈现金属特性；硅原子掺杂后的五元环石墨烯结构将在纳米电子器件领域有应用的前景。
A study on doping of a new carbon allotrope, penta-graphene (PG), which is an indirect band gap semiconductor composed entirely of carbon pentagons, was performed by using first-principle calculations based on extended Huckel theory. The interaction of group Ⅲ-Ⅳ-Ⅴelements with PG was explored and the effect of atomic structure and electronic properties were exhibited. The substitution of boron or nitrogen elements might produce free electrons which makes semiconductor become conductor. Additionally, the doping by silicon atoms would be useful for nanoelectronic applications.