Stable CN/-BN Van Der Waals Heterostructure: Flexibly Tunable Electronic and Optic Properties

Monolayer CN 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 CN monolayer integrated with-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.