Stable C 2 N/ h -BN van der Waals heterostructure: flexibly tunable electronic and optic properties

• Published in: Journal of physics. Condensed matter 2020-11, Vol.32 (47), p.475001
• Main Authors: Yuan, P F, Han, J N, Fan, Z Q, Zhang, Z H, Wang, C Z
• Format: Article
• Language: English
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/1361-648X/abaf12

Monolayer C N 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 C N 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.