论文标题
区分应变，电荷和分子轨道诱导对电子结构的影响：石墨烯/氨系统
Distinguishing strain, charge and molecular orbital induced effects on the electronic structure: graphene/ammonia system
论文作者
论文摘要
2D材料表面的分子吸附提出了有关对条带结构和界面状态的修改的许多问题，当然，这当然值得关注。与此相一致，第一原理密度功能理论用于石墨烯/氨系统。我们确定了由于应变，电荷转移和NH3分子轨道（MOS）的存在而对六种吸附构型的分子轨道（MOS）的存在的影响。氨气吸附时诱导的应变由于破坏了翻译对称性并移动平衡费米能（EF），从而打开了石墨烯的带隙（例如）。 EG和EF值以及电荷密度分布取决于吸附构型，其中NH3的MO结构起着至关重要的作用。 N或H填充的MOS的存在将石墨烯的空位状态推向EF。 NH3形成了一个界面占用状态，该状态源自EF以下1.6-2.2 eV的N2P，用于所有配置。这些发现增强了对石墨烯/NH3系统的基本理解。
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density functional theory is employed on the graphene/ammonia system. We identify the effects on the band structure due to strain, charge transfer and presence of molecular orbitals (MOs) of NH3 for six adsorption configurations. The induced strain upon ammonia-adsorption opens the bandgap (Eg) of graphene due to the breaking of translational symmetry and shifts the equilibrium Fermi energy (EF). The Eg and EF values and charge density distribution are dependent on the adsorption configuration, where the MO structure of NH3 plays a crucial role. The presence of MOs of N or H -originated pushes the unoccupied states of graphene towards EF. NH3 forms an interfacial occupied state originating from N2p below the EF within 1.6 - 2.2 eV for all configurations. These findings enhance the fundamental understanding of the graphene/NH3 system.
