Electronic and optical properties of of GaSe/ZnSe vdW heterojunction as photocatalyst by biaxial strain: A DFT study I

The electronic structure of the g GaSe/ZnSe vdW Heterojunction under strain was obtained using the density functional theory with a larger computational workload. The GaSe/ZnSe vdW Heterojunction could withstand 8 % of the applied biaxial strain. The electronic structure of GaSe/ZnSe could be changed effectively under the stress force. The band gap could be tuned in the range of 0 eV to 0.399 eV. At approximately -2% 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.