三种类石墨烯中单空位和双空位的形成:第一性原理计算

Formation of Single and Double Vacancies in Three Types of Graphene Analogues: First-principles Calculations

  • 摘要: 采用基于密度泛函理论的第一性原理方法,对三种类石墨烯材料(即T石墨烯、HOT石墨烯和net W碳单层)中单空位和双空位的形成能以及电子结构性质进行计算。结果表明:这三种类石墨烯中双空位的形成能总是低于单空位的形成能,并且HOT石墨烯具有最小的单空位和双空位形成能。当存在单空位时,T石墨烯由金属转变为半导体,HOT石墨烯由半金属转化为金属,而net W碳单层仍为金属,双空位则不改变体系的电子性质。此外,对于这三种类石墨烯,单空位体系都具有弱磁性和平带,平带处的态密度主要来自px轨道、py轨道或px、py轨道的共同贡献。差分电荷密度图显示,空位的存在对整体电荷密度的影响是相当局域的。

     

    Abstract: By employing the first-principles method based on the density functional theory, the formation energies and electronic structures of single and double vacancies in three kinds of graphene-like materials (namely T graphene, HOT graphene and net W carbon monolayer) have been calculated. The results show that, for these three graphene analogues, the formation energy of double vacancy is always lower than that of single vacancy. HOT graphene has the smallest single and double vacancy formation energy. When a single vacancy is formed, the T graphene changes from a metal to a semiconductor, the HOT graphene changes from a semi-metal to a metal, the net W carbon monolayer remains a metal. However, the double vacancy does not change the electronic properties of the systems. In addition, the three systems with single vacancies have weak magnetism and flat bands, and the electronic states at the flat band are mainly contributed by px, py orbitals or the combination of px, py orbitals. The differential charge density map shows that the effect of vacancy on the overall charge density is quite local.

     

/

返回文章
返回