理论计算在GaN范德华异质结的光催化的研究进展

近年来，后石墨烯时代许多新型二维材料表现出优异的物理化学性能，同时以二维半导体材料为基础构建的二维范德华异质结复合材料为改善光催化剂性能开辟了新的研究方向。二维范德华异质结光催化剂可以增强对可见光的吸收和降低电子和空穴的复合，极大提升光催化性能。氮化镓（gallium nitride，GaN）材料具有禁带宽度大、电子漂移速度快、抗腐蚀性强和耐高温等优点，这为其作为半导体光催化剂提供了可能。介绍了光催化剂材料筛选和二维GaN基范德华异质结研究进展等，通过第一性原理密度泛函理论对二维GaN基异质结体系的光催化性质进行研究分析。

Research progress of theoretical calculations in photocatalysis of GaN van der Waals heterojunction

In recent years, many novel two-dimensional materials in the post-graphene era have shown excellent physicochemical properties. At the same time, two-dimensional van der Waals heterojunction composites based on two-dimensional semiconductor materials have opened up a new research direction to improve the performance of photocatalysts. Two-dimensional van der Waals heterojunction photocatalysts can enhance the absorption of visible light and reduce the recombination of electrons and holes, which greatly improves the photocatalytic performance. Gallium nitride (GaN) materials have the advantages of large band gap, fast electron drift speed, high corrosion resistance and high temperature resistance, which makes it possible to be used as semiconductor photocatalysts. The photocatalytic mechanism and material screening, and the progress of research on two-dimensional GaN-based van der Waals heterojunction were introduced. The photocatalytic properties of two-dimensional GaN-based heterojunction system were studied and analyzed by first-principles density functional theory.