Electronic and optical properties of COFs/graphene and COF/hBN heterostructures

Abstract

Covalent organic frameworks (COFs) are a class of intriguing materials with tunable electronic and optical properties. In this work, we investigate the electronic and optical properties of COFs embedded with hBN and graphene. Our results demonstrate that graphene integration enhances the ultraviolet and visible light absorption of C6N6 and B6O6 monolayers, while charge transfer in all COF/graphene heterostructures leads to the formation of a built-in electric field. Furthermore, we show that incorporating hBN into B6O6 and C6N6 heterostructures enables control of their bandgap through an applied electric field, resulting in a semiconductor-to-metal transition under moderate electric field strengths. Additionally, B6O6/hBN exhibits suitable band edge alignment for photocatalytic water splitting. These findings provide valuable insights into the electronic and optical properties of COF heterostructures and their potential applications in electronic and optoelectronic devices. Our study contributes to ongoing efforts in the design and development of novel COF and 2D material heterostructures for future electronic and photonic applications.