以提高GaN/ZnO异质结光解水制氢性能为目标，采用第一性原理方法研究了Li和Au元素掺杂GaN/ZnO异质结的电子结构、光学性质和光催化性能。电子结构计算表明GaN/ZnO异质结为直接带隙半导体，异质结类型为Z型，带隙为1.41 eV，能有效促进载流子分离。Li、Au掺杂后的各结构中除Li替位Zn结构外，均具有磁性。光学性质分析的结果表明，掺杂Li、Au元素可以提高体系的吸收系数，其中Li替位Zn后异质结具有较大的光吸收系数，同时具有较大的功函数(7.37 eV)和界面电势差(2.55 V)，表明其可见光利用率较高，界面结构稳定且具有较大的内建电场，可以更有效地促进电子与空穴的迁移从而减小电子-空穴对的结合。Bader电荷分析表明掺杂元素Li和Au均失去电子。电子从GaN层向ZnO层转移，在界面处形成了一个有效的内电场。Li替位Zn和Au同时替位近位的Ga和Zn所对应的2种结构的层与层之间转移的电子较多，说明其界面电势差较大且拥有较高的光生载流子迁移速率。光解水制氢性能分析表明，ZnO薄膜、GaN/ZnO异质结、Li替位Ga以及Li同时替位远位的Ga和Zn四种体系在pH=0时，满足光解水制氢的条件。GaN薄膜、ZnO薄膜和Li同时替位远位的Ga和Zn三种体系在pH=7时满足光解水制氢的条件。

The adsorption behaviors of intrinsic graphene-like GaN (g-GaN) and transition metal (TM) atom-doped g-GaN on Cl₂ and CO gas molecules were systematically investigated using first-principles calculations based on density functional theory. The results show that the adsorption of both Cl₂ and CO on the intrinsic g-GaN was physisorbed, and since the adsorption energies of both systems were positive, it indicates that the systems are unstable. On the contrary, the adsorption energies of Cl₂ and CO upon adsorption on Fe- and Co-doped g-GaN were negative and small, and the adsorption system is stable. By analyzing the properties of the density of states, charge density difference, and energy band structure, it can be concluded that the introduction of transition metal atoms can effectively enhance the interaction between gas molecules and g-GaN.