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

Abstract

Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS (100)/WZ-CdS (100) interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-CdS interfaces can exist stably, when the interface bonding energies are −0.481 J/m 2 (bi-layer terminated interface) and −0.677 J/m 2 (monolayer terminated interface). Via analysis of the density of states, difference charge density and Bader charges, no interface state is found near the Fermi level. The stronger adhesion of the monolayer terminated interface is attributed to more electron transformations and orbital hybridizations, promoting stable interfacial bonds between atoms than those on a bi-layer terminated interface.

Synthesis of Metal Chalcogenide Semiconductors by Thermal Decomposition of Organosulfur and Organoselenium Compounds

“…[1][2][3] The conduction band and valence band in CdS are constituted by (Cd 5 s + S 3p) and S 3p, respectively. [4] When Se is substituted for S in CdS, the valence band shift towards the vacuum level due to the introduction of Se 4p to S 3p. Unique properties are often introduced through quantum confinement and dimensionality dependence, [5,6] such as zero-dimension (quantum dots), [7] one-dimension (nanowire and nanorods), [8,9] and two-dimension (nanosheets and nanoribbons).…”