Abstract
The development of solar cells holds great importance in the field of renewable energy and sustainability. Type-II van der Waals heterostructures, constructed from V-V binary monolayers, which exhibit easily-tunable electronic and optical properties, represent promising materials. In this work, we constructed and screened type-II van der Waals heterostructures using V-V binary monolayers for ultra-thin solar cells, and predicted their solar cell performance based on first-principles study. Five stable type-II van der Waals heterostructures were selected from forty-five heterostructures. The results showed that BiP/SbAs and BiP/BiAs heterostructures are promising candidates for solar cells with the power conversion efficiency as high as 17% and well light absorption performance. It will provide insights into the development and refinement of ultra-thin photovoltaic cells utilizing type-II van der Waals heterostructures composed of V-V binary monolayers.
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