Constructing heterostructures has proven to be an effective strategy to manipulate the electronic properties and enlarge the application possibilities of two-dimensional (2D) materials. In this work, we perform first-principles calculations to generate the heterostructure between boron phosphide (BP) and Sc2CF2 materials. The electronic characteristics and band alignment of the combined BP/Sc2CF2 heterostructure, as well as the effects of an applied electric field and interlayer coupling, are examined. Our results predict that the BP/Sc2CF2 heterostructure is energetically, thermally and dynamically stable. All considered stacking patterns of the BP/Sc2CF2 heterostructure possess semiconducting behavior. Furthermore, the formation of the BP/Sc2CF2 heterostructure gives rise to the generation of type-II band alignment, which causes photogenerated electrons and holes to move in opposite ways. Therefore, the type-II BP/Sc2CF2 heterostructure could be a promising candidate for photovoltaic solar cells. More interestingly, the electronic properties and band alignment in the BP/Sc2CF2 heterostructure can be tuned by applying an electric field and modifying the interlayer coupling. Applying an electric field not only causes modulation of the band gap, but also leads to the transition from a semiconductor to a gapless semiconductor and from type-II to type-I band alignment of the BP/Sc2CF2 heterostructure. In addition, changing the interlayer coupling gives rise to modulation of the band gap of the BP/Sc2CF2 heterostructure. Our findings suggest that the BP/Sc2CF2 heterostructure is a promising candidate for photovoltaic solar cells.
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