The charge regulation of electronic structure and optical properties of graphitic carbon nitride under strain.

ABSTRACT

The electronic structure of the graphitic carbon nitride (g-C6N6) under strain was obtained using the hybrid density functional HSE06 with a larger computational workload. The g-C6N6 could withstand 12% of the applied tensile strain. The electronic structure of g-C6N6 could be changed effectively under the tensile force. The band gap changed from direct to indirect under the strain and could be tuned in the range of 3.16 eV to 3.75 eV. At approximately 4% of the applied strain, there was a transition of the valence band maximum (VBM). A wider range of light absorption could be obtained under the strain. Our results provide a prospect for the future applications of two-dimensional materials in electronic and optoelectronic devices.