Type-II heterostructures constructed from two-dimensional semiconductor materials have been proved to be an effective way to solve the environmental crisis. In this work, the stability and photocatalytic properties of the novel ZnO/Ga₂SSe and ZnO/GaSe heterostructures are demonstrated by DFT calculation. Theoretical results confirm that their band gap widths and band edge positions are consistent with photocatalytic water splitting. The Gibb free energy in the redox process confirm the oxygen reactions of two heterostructures are thermodynamic spontaneous. Moreover, only the ZnO/Ga₂SSe heterostructure containing S vacancies could proceed spontaneously during the hydrogen evolution reaction. Subsequently, the two heterostructures are tuned by introducing strain, and the results show that the ZnO/Ga₂SSe heterostructure with −2% compressive strain has superior absorption performance in near- UV area. More importantly, the ZnO/Ga₂SSe heterostructure has a fairly high solar hydrogen (STH) efficiency (25.05%), remarkably greater than that of pristine ZnO (3.78%) and Ga₂SSe (4.16%). In conclusion, the ZnO/Ga₂SSe heterostructure can be a prospective alternative material in water splitting.

由二维半导体材料构建的II型异质结构已被证明是解决环境危机的有效途径。在这项工作中，新型 ZnO/Ga ₂ SSe 和 ZnO/GaSe 异质结构的稳定性和光催化性能通过 DFT 计算得到证明。理论结果证实它们的带隙宽度和带边位置与光催化水分解一致。氧化还原过程中的吉布自由能证实了两种异质结构的氧反应是热力学自发的。此外，只有 ZnO/Ga ₂含有 S 空位的 SSe 异质结构可以在析氢反应过程中自发进行。随后，通过引入应变对两种异质结构进行调谐，结果表明，具有-2%压应变的ZnO/Ga ₂ SSe异质结构在近紫外区具有优异的吸收性能。更重要的是，ZnO/Ga ₂ SSe 异质结构具有相当高的太阳氢 (STH) 效率 (25.05%)，显着高于原始 ZnO (3.78%) 和 Ga ₂ SSe (4.16%)。总之，ZnO/Ga ₂ SSe 异质结构可以成为水分解中有前途的替代材料。