Electric fields and strains effect on the electronic and optical properties of Zr2CO2/MoSSe van der Waals heterostructure

For emerging two-dimension materials, transition-metal dichalcogenides and MXenes have arrested massive attractiveness of investigators. They are diffusely applied in photocatalytic water splitting, photodetector and capacitor on account of their attractive electronic and physical properties. To explore characteristics of MXene/Janus MXY heterostructures, Zr2CO2/MoSSe heterostructures are systematically investigated which employed the first-principles calculations. The results of band structure, density of states and band edge diagram illustrate that the Zr2CO2/MoSSe (Se atoms in the interface) heterostructure is an indirect band gap semiconductor (0.85 eV) and exhibits type II band arrangement which can separate carriers effectively. Comparison with individual Zr2CO2 and MoSSe, the formation of heterostructure can procure higher-intensity and wider-range optical absorption. In addition, the formation of Zr2CO2/MoSSe heterostructure implements high electron and hole mobilities along zigzag direction up to 2526.86 cm2V−1s−1 and 1462.51 cm2V−1s−1, respectively, which is remarkably profitable for upgrading its photocatalytic efficiency. To further comprehensively acquaint Zr2CO2/MoSSe heterostructure, various strains and electric fields are applied to modify its electrical and optical performance. Biaxial strains demand to maintain within − 6–2%, while electric fields require to sustain under positive electric fields. In consequence, the Zr2CO2/MoSSe van der Waals heterostructures conceive prosperous potential to be adopted in high-performance photocatalysts. [Display omitted] •A novel Zr2CO2/MoSSe heterostructure with a beneficial type Ⅱ band arrangement is constructed.•Carrier mobilities of Zr2CO2/MoSSe heterostructure along the zigzag direction superior to isolated Zr2CO2 and MoSSe.•Modifications of strains and electric fields can explicitly alter the work function, band gap, band edge alignment and optical properties.•Zr2CO2/MoSSe heterostructure has higher-intensity and wider-range optical absorption.