Density functional investigation on the Structural, electronic and optical properties of cadmium chalcogenides clusters CdnXm (n = 1–3, m = 1–3; X = O, S, Se, Te)

Abstract

A comprehensive investigation on the various properties such as structural, electronic and optical properties of the series of cadmium chalcogenide clusters, viz. Cd_nX_m (n, m = 1–3, X = O, S, Se, Te) using the density functional theory (DFT) is reported in this paper. The electronic properties of all the clusters, including the HOMO-LUMO gap (HLG), ionization potential (IP), electron affinity (EA), chemical hardness (η), and electrophilicity index (ω) has been carried out under conceptual DFT formalism. To explore the extraordinary and/or unusual stable cluster units within the series, the energy gain (ΔE) has been evaluated which reveals Cd₃O₃ as magically stable cluster among the entire series of Cd_nX_m (n, m = 1–3, X = O, S, Se, Te). Analysis of the frontier molecular orbitals suggests that electron transport is easily facilitated inside the Cd₃O₃ cluster system. The optical absorption spectra provide evidence that the Cd₃O₃ cluster is active in the visible range (λ = 472.4 Å) of the electromagnetic spectrum. The origin of the vibrational properties, especially for the visibly active Cd₃O₃ is addressed through critical study on its infrared spectra, which in turn, will provide experimentalists with valuable insights for its potential synthesis and innovative applications in the domain of optical applications as its assembled materials.