Substitution effect on electronic and optical properties of Tetraphenyldipyranylidene; A theoretical study

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 OCH2CH3). 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.