Electronic structures and optoelectronic properties of self-powered black phosphorus/InSe heterojunction: A time-domain ab initio perspective

The design and research of multifunctional, high-performance optoelectronic devices are greatly facilitated by the vdW heterojunctions of 2D materials. This study thoroughly investigates the electronic structures and optoelectronic properties of a BP/InSe heterojunction using first-principles and molecular dynamics methods. The van der Waals (vdW) heterojunction exhibits a built-in electric field and demonstrates strong self-powered capabilities. The NAMD analysis shows that the BP/ InSe heterojunction effectively suppresses the recombination of electron-hole pairs, and has a fast photoresponse at zero bias voltage. In addition, the application of biaxial strain effectively adjusts the electronic properties of BP/InSe heterojunction. With the increase of compressive strain, the self-powered capability and NIR light capture of BP/InSe heterojunction are obviously enhanced. This study offers valuable insights and effective strategies for advancing high-performance, self- powered optoelectronic devices using two-dimensional van der Waals (vdW) heterojunctions