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-C 6 N 6 ) under strain was obtained using the hybrid density functional HSE06 with a larger computational workload. The g-C 6 N 6 could withstand 12% of the applied tensile strain. The electronic structure of g-C 6 N 6 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.

Prediction of a Stable Organic Metal-Free Porous Material as a Catalyst for Water-Splitting

“…Next, we analyze whether there are some ways to improve its performance. As we all know, tensile strain can regulate electronic structure of material and thus improves its properties [28,38,43]. Hence, we applied tensile strain to g-C 8 N 6 to observe its band-gap change.…”

Doping atom improves photocatalytic performance in a new metal-free organic photocatalyst for water splitting

“…It was a perfect hexagonal symmetry polymer with angles of 1201. 36,37 This supercell is suitable for use as a photocatalyst because it can be in full contact with water because of its porous structure.…”

Investigation of strain and doping on the electronic properties of single layers of C6N6 and C6N8: a first principles study

“…In the following, we investigate the effects of uniaxial tensile and compressive strains on the electronic properties of atom doped C 6 N 6 and C 6 N 8 monolayers. The strain is dened as: 107 3 ¼ (a AE a 0 )/a 0 Â 100, where a and a 0 are the strained and non-strained lattice constants, respectively, and the positive (negative) sign denotes tensile (compressive) strain. The band structures of Cr@, Mg@ and Ca@C 6 N 6 , and C@ and Ca@C 6 N 8 as a function of the applied strain are shown in Fig.…”