基于第一性原理计算，研究了实验中常用的金属（Ni、Ru和Au）等三种原子对GaN（0001）表面光学性质的调控。结果表明，电子从吸附原子中转移到GaN（0001）表面，Ni和Ru的吸附降低了GaN（0001）表面的功函数。在GaN（0001）表面的带隙中引入了杂质能级，使载流子跃迁的势垒高度降低，进而调节其光学性 。可以看到在低光子能量区所有光学曲线的主峰红移，而在高光子能量区所有光学曲线都出现收缩现象，所有光学曲线上特征峰的数量和位置都发生了明显的变化。此外，吸附金属原子后，GaN（0001）表面对可见光甚至红外光的吸收增强了，适用于较长波光的探测。

Based on the first principles study， this paper investigates the control of the optical properties of GaN（0001） surface by metal atoms. The work was conducted with different kinds of metals （Ni， Ru， and Au） that are commonly used in experiments. The results show that charge transfer occurs from adatoms to GaN（0001） surface，and the work function of GaN（0001） surface is reduced by Ni and Ru adsorption. The impurity energy levels are introduced to the band gap of GaN（0001） surface， resulting in the reduction of barrier height of carrier transition， the optical properties are then modulated. The red shift of main peaks in the low photon energy region for all the optical parameters and the shrinkage phenomenon of all the optical curves in the high photon energy region are observed， the numbers and positions of characteristic peaks in all the optical curves change significantly. Furthermore， the absorption of GaN（0001） surface to visible light and even infrared light is enhanced after the adsorption of metal atoms， which is suitable for the longer wave light detection instead of UV detection.