Structural evolution and stabilities of (CuIn) _n Te₂ and ((CuIn) _n Te₂)^- (n = 1-8) clusters via DFT study.

ABSTRACT: CuInTe₂ is a promising semiconductor with a tunable bandgap of 1.0-1.2 eV, enabling it to efficiently absorb sunlight and convert it into usable energy. Following this development, characterization of its structural and electronic properties is currently underway. In this study, the Vienna Ab Initio Simulation Package (VASP) with density functional theory (DFT) and plane-wave basis sets was used to investigate the structural and electronic properties of both neutral and anionic clusters. For (CuIn) _n Te₂ and ((CuIn) _n Te₂)^- (n = 1-8) clusters, geometric optimization revealed the lowest-energy isomers, all of which adopt cubic chalcopyrite structures. According to the results, the low-lying energy

SUBMITTER: Gerezgiher KG 

PROVIDER: S-EPMC12851157 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature