Two-dimensional MoSSe/g-GeC van der waals heterostructure as promising multifunctional system for solar energy conversion

• Published in: Applied surface science 2021-04, Vol.545, p.148952, Article 148952
• Main Authors: Liu, Yu-Liang, Shi, Ying, Yang, Chuan-Lu
• Format: Article
• Language: English
• Subjects: Heterostructure; Photovoltaic; Power conversion efficiency; Water splitting
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2021.148952

[Display omitted] •MoSSe/g-GeC heterostructure can act as a promising multifunctional candidate for HER, OER and solar cells.•Strain engineering can promote the catalytic activities and the power conversion efficiency.•The heterostructure with type-II band alignment possesses high visible-light absorption. Developing highly efficient photocatalysts for hydrogen/oxygen evolution reaction (HER/OER) and high-performance photovoltaic devices are desirable for solar energy applications. However, it still remains challenging to design an ideal multifunctional material for these purposes. Here, we propose the MoSSe/g-GeC heterostructure that can both realize overall water splitting reaction and serve as a potential candidate for solar cell. The first-principle calculations reveal that the MoSSe/g-GeC heterostructure possesses type-II band alignment, efficient charge separation, and noticeable visible-light adsorption, which supports its good photoelectronic performance. Applying appropriate strain can further promote the photocatalytic and photovoltaic properties of the MoSSe/g-GeC heterostructure. Especially, 4% compressive strain reduce the Gibbs free energy change of HER/OER to 0.01 eV/1.98 eV by changing interfacial charge transfer. While under 2% tensile strain, the power conversion efficiency of the MoSSe/g-GeC heterostructure is improved by around 35%. Our results indicate that MoSSe/g-GeC heterostructure is a promising multifunctional material for solar harvesting and contribute to developing more relevant systems.