应变、电荷和分子轨道诱导效应对石墨烯/氨体系电子结构的影响
Distinguishing strain, charge and molecular orbital induced effects on the electronic structure: graphene/ammonia system
摘要：
二维材料表面的分子吸附对材料的能带结构和界面态的改变提出了许多问题，这些问题当然值得充分关注。与此一致，第一原理密度泛函理论被用于石墨烯/氨系统。我们确定的能带结构的影响，由于应变，电荷转移和存在的分子轨道（MO）的NH3的六个吸附配置。氨吸附引起的应变由于平移对称性的破坏而打开石墨烯的带隙（Eg），并移动平衡费米能（EF）。Eg和EF值和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 -起源的MO的存在将石墨烯的未占据状态推向EF。NH3形成的界面占据状态起源于N2 p低于EF在1.6 - 2.2 eV的所有配置。这些发现增强了对石墨烯/NH3系统的基本理解。
英文摘要：
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.
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