Huang Hongfu, Peng Junhao, Dong Huafeng, Huang Le, Wen Minru, Wu Fugen
School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China.
Guangdong Provincial Key Laboratory of Information Photonics Technology, Guangdong University of Technology, Guangzhou 510006, China.
Phys Chem Chem Phys. 2021 Sep 29;23(37):20901-20908. doi: 10.1039/d1cp02904e.
Similar to most semiconductors, low-dimensional GaN materials also have the problem of asymmetric doping, that is, it is quite difficult to form p-type conductivity compared to n-type conductivity. Here, we have discussed the geometry, structure, and electronic defect properties of a two-dimensional graphene-like gallium nitride (g-GaN) monolayer belonging to the group III-V compounds, doped with different elements (In, Mg, Zn) at the Ga site. Based on first principles calculations, we found that substituting Ga (low concentration impurities) with Mg would be a better choice for fabricating a p-type doping semiconductor under N-rich conditions, which is essential for understanding the properties of impurity defects and intrinsic defects in the g-GaN monolayer (using the "transfer to real state" model). Moreover, the g-GaN monolayer is dynamically stable and can remain stable even in high-temperature conditions. This research provides insight for increasing the hole concentration and preparing potential high-performance optoelectronic devices using low-dimensional GaN materials.
与大多数半导体类似，低维氮化镓材料也存在不对称掺杂问题，即与n型导电相比，形成p型导电相当困难。在此，我们讨论了属于III-V族化合物的二维类石墨烯氮化镓（g-GaN）单层的几何结构、晶体结构和电子缺陷特性，该单层在Ga位点掺杂了不同元素（In、Mg、Zn）。基于第一性原理计算，我们发现用Mg替代Ga（低浓度杂质）将是在富氮条件下制造p型掺杂半导体的更好选择，这对于理解g-GaN单层中的杂质缺陷和本征缺陷特性（使用“转移到真实态”模型）至关重要。此外，g-GaN单层具有动力学稳定性，即使在高温条件下也能保持稳定。这项研究为提高空穴浓度以及使用低维氮化镓材料制备潜在的高性能光电器件提供了思路。
