Substitution effect on electronic and optical properties of Tetraphenyldipyranylidene; A theoretical study. (March 2022)

• Record Type: Journal Article
• Authors: Naserian, Samira; Izadyar, Mohammad; Ranjbakhsh, Elnaz
• Is Part Of: Journal of physics and chemistry of solids. Volume 162(2022)
• Publication Date: 2022-03
• Subjects: Tetraphenyldipyranylidene -- Optical properties -- Crystal orbital overlap population -- Semiconductor; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2021.110504
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: Density functional theory was used to study the structural, electronic, and optical properties of Tetraphenyldipyranylidene (DPPh) solid structure and its derivatives including electron-acceptor atoms and electron-donor groups. The nature of chemical bonding was investigated by crystal orbital overlap population analysis. The simulation results show that DPPh having electron-acceptor atoms (F, Cl, and Br) represent more favorable electronic and optical properties than that of electron-donor groups (CH3, C(CH3 )3, OCH3, and OCH2 CH3 ). Also, Br and Cl atoms improve both hole and electron transport of DPPh, which can be considered as a new series of promising ambipolar semiconductors. Finally, DPPh-Br and DPPh-Cl semiconductors are suggested as the preferred candidates for use in electronic devices in comparison with others derivatives. Graphical abstract: Image 1 Highlights: COOP analysis was performed to identify the chemical bonding nature in the structures. DPPh and its derivatives can be introduced as organic semiconductors. Br and Cl atoms improves both hole and electron transport of DPPh. DPPh-R (R = electron-acceptor atoms) shows acceptable optical properties. The maximum value of conductivity/absorption coefficient was obtained for DPPh-Br.