Abstract
van der Waals heterostructures (vdWHs) show great potential for optoelectronic devices and photocatalysis. This work investigates the stability, electronic structure and optical properties of GeC/g-C3N4 using first-principles and considers the role of external electric fields and biaxial strain in the heterostructure. The results show a reduced band gap of GeC/g-C3N4 vdWH with strong optical absorption in the visible light range compared to monolayer GeC and g-C3N4. The heterostructure is a type-II semiconductor that is extremely suitable for the development of optoelectronic devices and photocatalytic materials. The external electric field can flexibly tune the band gap and band alignment of GeC/g-C3N4 vdWH, enabling it to transition between type-I, type-II and type-III. Biaxial strain effectively tunes the band structure of GeC/g-C3N4 vdWH, reducing the band gap and further increasing optical absorption capacity. These results suggest that external electric fields and biaxial strain are effective ways to tune GeC/g-C3N4 vdWH, providing a theoretical basis for relevant experimental preparation.
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