Doping can provide hole and electron carriers into g-GaN materials to enhance conductivity and improve photoemission performance of g-GaN-based devices. In this work, we propose 9 × 9 × 1 g-GaN supercell and C, Mg, and S doped g-GaN systems (C and Mg substituting for Ga (C_Ga and Mg_Ga systems), C and S substituting for N (C_N and S_N systems)) with different concentrations, and investigate their structural, electronic, electrical, and optical properties in the framework of first-principles calculations. N-type doping is achieved in the C_Ga and S_N g-GaN systems, and p-type doping is achieved in the Mg_Ga and C_N g-GaN systems. C substituting for Ga is easier than C substituting for N, and the C_Ga g-GaN systems are more stability than the C_N g-GaN systems. At the ultraviolet of the absorption spectra, the peaks of the doped g-GaN systems blue-shift or red-shift relative to the intrinsic g-GaN, and there are sharp peaks of the doped C_Ga and S_N g-GaN systems at visible range. The work function and the carrier mobility have been modulated by doping and the electrical properties of g-GaN can be tuned effectively, which also promising significant applications in the design of 2D microelectronic devices and the integrated circuit.

掺杂可以在g-GaN材料中提供空穴和电子载流子，以增强导电性并改善基于g-GaN的器件的光发射性能。在这项工作中，我们提出了9×9×1 g-GaN超级电池以及C，Mg和S掺杂的g-GaN系统（用C和Mg代替Ga（C _Ga和Mg _Ga系统），用C和S代替N（ C _N和S _N系统）），并在第一性原理计算的框架内研究它们的结构，电子，电和光学性质。在C _Ga和S _N g-GaN系统中实现N型掺杂，在Mg _Ga和C中实现p型掺杂_N g-GaN系统。C取代Ga的C比C取代N的容易，并且C _Ga g-GaN系统比C _N g-GaN系统更稳定。在吸收光谱的紫外线处，掺杂的g-GaN系统的峰相对于本征g-GaN发生蓝移或红移，并且在以下位置存在掺杂的C _Ga和S _N g-GaN系统的尖峰。可见范围。功函数和载流子迁移率已经通过掺杂进行了调制，并且可以有效地调节g-GaN的电性能，这也有望在2D微电子器件和集成电路的设计中获得重要的应用。