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 local density of states (LDOS) of bi-layer terminated (a) and monolayer terminated (b) WZ-CIS (100)/WZ-CdS (100) interface; (c) the partial density of states (PDOS) of Cu, In, S atoms in WZ-CIS layer 1 and Cd, S atoms in WZ-CdS layer 1 for the bi-layer terminated interface model; (d) the PDOS of Cu, S atoms in WZ-CIS layer 1, In atom (in WZ-CIS layer 2), and Cd, S atoms in WZ-CdS layer 1 for the monolayer terminated interface model.