第一性原理计算金属原子对石墨烯光电性能的调制

基于第一原理计算，研究最活泼的金属(Na, K，Al)以及实验上常用的金属(Ti, Ag, Ru, Au，Pt)等八种金属原子对石墨烯的功函数和光学性质的调制。结果表明，除了Ti和Ru原子外，所有的吸附原子均失去电子，导致石墨烯的狄拉克锥向低能方向移动。所有吸附结构的功函数均低于本征石墨烯。特别是Ti或Ru原子与石墨烯之间存在较强的相互作用，导致Ti和Ru吸附石墨烯的功函数较小。由于吸附原子的存在，使得石墨烯的光学性质发生了很大的变化。不同吸附结构的静态介电函数差别很大；吸附原子后，石墨烯对可见光和红外光的吸收强度大大增加。

Regulation of the photoelectric properties of graphene by metal atoms: the first principle calculation

Based on the first principles study, this paper investigates the control of the work function and optical properties of graphene absorbed with metal atoms. The work is conducted with eight different kinds of metal that are of most reactive (Na, K, and Al) and commonly used in experiments (Ti, Ag, Ru, Au, and Pt). The results show that all the adatoms loss electrons, resulting in the Dirac cone of graphene moves toward the direction of the low energy except for the adsorption of Ti and Ru atoms. The work functions of all the adsorption structures arelower than that of graphene. Particularly, the smaller work functions of Tiand Ru adsorption are observed due to the strong interaction between the Ti or Ru atom and graphene. Furthermore, the optical properties change greatly owing to the existence of adatoms. ?₁(0) varies greatly with the different adsorption structures, the absorption intensity of the visible light and the infrared increased greatly.