Stable C2N/h-BN van der Waals heterostructure: flexibly tunable electronic and optic properties

Abstract

Monolayer C2N has been successfully synthesized. To explore the enhancement of its stability and the expansion of its potential applications in electronics and optoelectronics, a vertical van der Waals heterostructure is constructed by C2N monolayer integrated with h-BN monolayer. The first-principles calculations based on the density functional theory show that this structure possesses a type-II band alignment with a smaller direct band gap and lager band offsets, suggesting that photo-generated electron–hole pairs can be well spatially separated, and thus an excellent photoelectric and photovoltaic material can be obtained. Also shown is that the electronic properties of such a heterostructure can be effectively regulated by a vertical strain and external electric field. For example, under compressive strain or forward electric field, its band gap can be significantly reduced to enhance light-excitation electron transition further, meanwhile the feature of direct band-gap and large band offsets is always well-preserved. Furthermore, it is found that the intrinsic heterostructure holds a wide optic adsorption range and large adsorption coefficient, and the applied compressive strain or a positive electric field can lead to a wide and high main absorption peak across the near-infrared, visible light, and ultraviolet region, implying that a tuned heterostructure has more promising applications in optoelectronics.