Electronic Structure and Surface Properties of Copper Thiocyanate: A Promising Hole Transport Material for Organic Photovoltaic Cells.

ABSTRACT: Considering the significance of hexagonal copper thiocyanate (β-CuSCN) in several optoelectronic technologies and applications, it is essential to investigate its electronic structure and surface properties. Herein, we have employed density functional theory (DFT) calculations to characterise the band structure, density of states, and the energy-dependent X-ray photoelectron (XPS) valence band spectra at variable excitation energies of β-CuSCN. The surface properties in the absence and presence of dimethyl sulfoxide (DMSO), a solvent additive for improving perovskite solar cells' power conversion efficiency, have also been systematically characterised. β-CuSCN is shown to be an indirect band gap material (Eg = 3.68 eV) with the valence band edge demonstrated to change from being dominated

SUBMITTER: Odeke BA 

PROVIDER: S-EPMC7766588 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature