Designing strained C2N/GaTe(InTe) heterostructures for photovoltaic and photocatalytic application

Converting solar energy into electrical energy or chemical energy is a promising strategy to produce renewable clean energy. Here, we investigate the electronic structures of the C2N/MTe (M = Ga, In) heterostructures under strain based on the density functional theory. The C2N/MTe van der Waals heterostructures possess great room temperature stability and exhibit excellently optoelectronic properties that desired for photocatalysis and photovoltaic conversion. Furthermore, strain engineering is utilized to tune the electronic structure. The results show that the exciton Bohr radius is almost insensitive to the strain in C2N/GaTe heterostructure, while the compressive strain can decrease the exciton Bohr radius in C2N/InTe heterostructure. Moreover, the power conversion efficiency can reach 22.1% for C2N/GaTe heterostructure with 4% strain and 19.8% for C2N/InTe heterostructure with 6% strain. Our results show that the tensile strain is a great strategy to improve the optoelectronic performance of C2N/MTe heterostructures. (C) 2019 Elsevier B.V. All rights reserved.