论文标题
石墨烯的键合和非键B/N代码对其稳定性，\断裂相互作用能量，电子结构和功率因数的影响
Effects of bonded and non-bonded B/N codoping of graphene on its stability,\break interaction energy, electronic structure, and power factor
论文作者
论文摘要
我们使用密度功能理论对硼和氮掺杂/cop的单层石墨烯进行建模，以研究其稳定性，相互作用能量，电子和热性能。发现具有非键的B或N原子的掺杂石墨烯片会引起吸引人的相互作用，从而打开带隙。因此，功率因数得到了增强。另外，掺杂石墨烯中的键合B或N原子会产生排斥相互作用，从而导致带隙减少，从而减少功率因数。我们强调的是，增强功率因数对硼和氮原子的浓度不太敏感，但它对在Ortho，Meta，Meta和Para位置的位置以及石墨烯六边形结构的位置更为敏感。在B和N cop的石墨烯中，非键的掺杂原子具有较弱的吸引人的相互作用和相互作用，导致带隙小，而键合的掺杂原子会导致强烈的吸引人的相互作用和较大的带隙。结果，用非键掺杂原子的石墨烯的功率因数降低，同时用键合掺杂原子增强了石墨烯。
We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms induces an attractive interaction and thus opens up the bandgap. Consequently, the power factor is enhanced. Additionally, bonded B or N atoms in doped graphene generate a repulsive interaction leading to a diminished bandgap, and thus a decreased power factor. We emphasis that enhancement of the power factor is not very sensitive to the concentration of the boron and nitrogen atoms, but it is more sensitive to the positions of the B or N atoms in ortho, meta, and para positions of the hexagonal structure of graphene. In the B and N codoped graphene, the non-bonded dopant atoms have a weak attractive interaction and interaction leading to a small bandgap, while bonded doping atoms cause a strong attractive interaction and a large bandgap. As a result, the power factor of the graphene with non-bonded doping atoms is reduced while it is enhanced for graphene with bonded doping atoms.
