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

The atoms positions and bond lengths changes of the bi-layer terminated WZ-CIS (100)/WZ-CdS (100) interface before (a) and after (b) relaxation near the interface; the atoms positions and bond lengths changes of the monolayer terminated interface before (c) and after (d) relaxation near the interface.