Lattice structures and electronic properties of WZ-CuInS<sub><bold>2</bold></sub>/WZ-CdS interface from first-principles calculations

Lattice structures and electronic properties of WZ-CuInS₂/WZ-CdS interface from first-principles calculations

Liu Hong-Xia¹, Tang Fu-Ling^{1, †,}, Xue Hong-Tao¹, Zhang Yu¹, Cheng Yu-Wen¹, Feng Yu-Dong²

WZ-CIS (100)/WZ-CdS (100) interface model: (a) bi-layer terminated interface (model A) and (b) monolayer terminated interface (model B); the total energy dependence on the bi-layer terminated interface distance (c), and monolayer terminated interface distance (d).