Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach

• Published in: Theoretical chemistry accounts 2021-10, Vol.140 (10), Article 142
• Main Authors: Farbodnia, Nasrin, Vakili, Mohammad, Kanaani, Ayoub, Nekoei, A. Reaza
• Format: Article
• Language: English
• Subjects: Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Closed form solutions; Current voltage characteristics; Density functional theory; Electron transport; Exact solutions; First principles; Gold; Inorganic Chemistry; Low conductivity; Mathematical analysis; Molecular machines; Molecular orbitals; Nitrogen dioxide; Organic Chemistry; Physical Chemistry; Regular Article; Silver; Theoretical and Computational Chemistry; Transport phenomena; Transport properties; Ultraviolet radiation
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-021-02837-7

In this study, the electronic transport properties of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (as a diarylethene) and its 3 derivatives in R position (R = H, –NH 2 , and –NO 2 ) have been studied by non-equilibrium green’s function joint with density functional theory. This molecule can be converted from closed form to open form by ultraviolet radiation or visible light. Several parameters, including different molecular geometries, the influence of electrode constituents (Pt, Au, and Ag) and adsorption types (bridge, hollow, and top), I – V characteristics, on – off ratio, HOMO–LUMO gaps, and electronic transmission coefficients T ( E ), have been investigated. The results showed that as the molecule changes from closed form to open form (closed → open), conductivity changes from on state (high conductivity) to off state (low conductivity).