| Summary: | Abstract In this study, first-principles calculations based on the density functional theory are used to systematically discuss the geometry structures and optoelectronic properties of the AlAs/InP van der Waals heterostructure (vdWH). According to our results, the AlAs/InP heterostructure is a sort of direct band gap semiconductor whose immanent type-II band arrangement can effectively prevent the recombination of photogenerated electron and hole pairs. Due to charge transfer and interlayer coupling, the optical absorption range and capability of the AlAs/InP heterostructure are significantly superior to AlAs and InP monolayers. In addition, the external electric field and uniaxial strain can effectively modify the band structure of the AlAs/InP heterostructure, arising semiconductor-to-metal and direct-gap to indirect-gap transitions. The above results illustrate that the AlAs/InP heterostructure possesses potential applications in nanoelectronic and optoelectronic devices.
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