Journal of Physics and Chemistry of Solids, ( ISI ), Year (2021-11)

Title : ( Substitution effect on electronic and optical properties of Tetraphenyldipyranylidene; A theoretical study )

Authors: samira naserian maghani , Mohammad Izadyar , Elnaz Ranjbakhsh ,

Access to full-text not allowed by authors

Citation: BibTeX | EndNote

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.

Keywords

Tetraphenyldipyranylidene Optical properties Crystal orbital overlap population Semiconductor
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@article{paperid:1087416,
author = {Naserian Maghani, Samira and Izadyar, Mohammad and Ranjbakhsh, Elnaz},
title = {Substitution effect on electronic and optical properties of Tetraphenyldipyranylidene; A theoretical study},
journal = {Journal of Physics and Chemistry of Solids},
year = {2021},
month = {November},
issn = {0022-3697},
keywords = {Tetraphenyldipyranylidene Optical properties Crystal orbital overlap population Semiconductor},
}

[Download]

%0 Journal Article
%T Substitution effect on electronic and optical properties of Tetraphenyldipyranylidene; A theoretical study
%A Naserian Maghani, Samira
%A Izadyar, Mohammad
%A Ranjbakhsh, Elnaz
%J Journal of Physics and Chemistry of Solids
%@ 0022-3697
%D 2021

[Download]