A type-II C2N/α-Te van der Waals heterojunction with improved optical properties by external perturbation
Literature Information
Zhuang Ma, Yusheng Wang, Yuting Wei, Chong Li, Xiuwen Zhang, Fei Wang
C2N with uniform honeycomb holes and a nitrogen lattice, whose vacant sites are partially filled by C6 hexagons, has a great potential due to its editable properties. Here, by using first-principles calculations, a C2N/α-Te van der Waals (vdW) heterojunction and its electronic properties modulated by a vertical strain and external electric field were systematically investigated. The results showed that the C2N/α-Te vdW heterojunction had a unique type-II band alignment, whose indirect band gap value was 0.47/1.01 eV in DFT/HSE06. The band gap could be tuned by external perturbation from 0.49 eV to 1.16 eV in HSE06. A type-II to type-I transition occurred under an external electric field of 0.4 V Å−1. Interestingly, the C2N/α-Te vdW heterojunction possessed high optical absorption strength (∼105) and broad spectrum width (ultraviolet to near-infrared region). These results indicate that the C2N/α-Te heterojunction is promising for photovoltaic applications.
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