Geometrical and electronic properties of selfassembled inner hollow structured (Cu3S3)n nanomaterials

Highlights: • (CuS)_3n nanoclusters are assembled by the basic (CuS)₃ unit. • The relative stabilities show (CuS)₁₅ nantube is the most stable geometry. • (CuS)_3n (n = 1–13) nanoclusters is narrow-band semiconductor. • (CuS)_3n(n = 1–13) nanoclusters are good light absorption or conversion nanomaterials. • Cu and S atoms in (CuS)_3n (n = 1–13) nanoclusters possess the distinct metallic characters. -- Abstract: Geometries and electronic properties of (CuS)_3n nanoclusters are investigated at the PBE level. The most stable geometries are generated and the largesize clusters are assembled by the basic (CuS)₃ unit. The relative stabilities are studied in terms of calculated fragmentation energies and averaged atomic binding energies, the magic number of the stable geometry is predicted as n = 5(Cu₁₅S₁₅). Moreover, the energy gaps of (CuS)_3n nanoclusters are determined at the regions of 1.1–1.9 eV, which are in good agreement with experimental results; and they are increased as the size of nanoclusters being extended, indicating that the absorption wavelength becomes longer when the size of CuS cluster is increased, the similar tendency of the calculated DOS intensity is found, reflecting that solar energy conversion efficiency for the (CuS)_3n (n = 1–13) nanoclusters is significant enhanced, this phenomena reflects that the (CuS)_3n (n = 1–13) nanoclusters are potentially good solar energy absorption or conversion nanomaterials.