AbstractDesigning new van der Waals (vdW) heterostructures from various two-dimensional transition metal dichalcogenides (TMDs) materials shows outstanding properties, such as an ultrafast charge transfer process and strong interlayer interactions by combining the advantageous properties of the different TMD materials. In this study, using the density functional theory method, we systemically investigate the optical property, band alignment, electronic structures, interface charge transfer, mechanical properties and stability of MTe2/GaTe2 (M = Mo and W) vdW heterostructures as promising photovoltaic solar cells materials. In this work, gallium telluride and MTe2 were used as acceptors and donors in high-quality photovoltaic cells. The calculated binding energies suggest that they were energetically favourable and relatively easy to fabricate under suitable conditions. Moreover, the heterostructures possess exceptional characteristics of enhanced visible light absorption edge (∼104 cm−1), type-II band alignment and strong charge separation. The suitable band alignment leads to maximum power conversion efficiency (PCE) of 22.43 and 22.91%, respectively, which was quite promising for photovoltaic solar cells. The high PCE could be due to the internal built-in electric field at the MTe2/GaTe2 interface, which induces efficient separation of charge carriers. This work offers theoretical support for the design and prediction of next-generation low-cost, highly efficient and promising materials for solar device applications.
