Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties

Rubab Sikandar; Afifa Farhat; Rasheed Ahmad Khera; Sobia Jabeen; Ali Raza Ayub; Peter Langer; Javed Iqbal

doi:10.1016/j.jmgm.2021.107918

Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties

J Mol Graph Model. 2021 Jul:106:107918. doi: 10.1016/j.jmgm.2021.107918. Epub 2021 Apr 6.

Authors

Rubab Sikandar¹, Afifa Farhat¹, Rasheed Ahmad Khera², Sobia Jabeen¹, Ali Raza Ayub¹, Peter Langer³, Javed Iqbal⁴

Affiliations

¹ Department of Chemistry, University of Agriculture, 38000, Faisalabad, Pakistan.
² Department of Chemistry, University of Agriculture, 38000, Faisalabad, Pakistan. Electronic address: rasheed.ahmad.khera@uaf.edu.pk.
³ Institut für Chemie, Universität Rostock, Albert Einstein Str. 3a, 18059, Rostock, Germany; Leibniz-Institut für Katalyse an der Universität Rostock e.V., Albert Einstein Str. 29a, 18059, Rostock, Germany.
⁴ Department of Chemistry, University of Agriculture, 38000, Faisalabad, Pakistan; Punjab Bio-energy Institute, University of Agriculture, Faisalabad, 38000, Pakistan. Electronic address: Javed.Iqbal@uaf.edu.pk.

PMID: 33887524
DOI: 10.1016/j.jmgm.2021.107918

Abstract

Four new Donor-Acceptor (D-A) type oligothiophenes based structures (C1-C4) were designed by substituting different acceptors moieties around tetrahedral silicon core to simulate their photovoltaic properties. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) quantum analysis were carried out to reconnoiter various parameters of solar cells. A comparative analysis has conducted between designed structures and reference molecule R to conclude our simulated results. Among all the structures, C2 has displayed highest absorption values (380 nm) with red shift and minimum band gap (Δ_H-L) of 4.11 eV in dichloromethane at DFT-CAM-B3LYP/6-31G (d,p) using IEFPCM model. The C2 has also shown the lowest values of electron reorganization energy (λe = 0.018eV) and hole reorganization energy (λh = 0.015eV) therefore, could be suggested for use in organic solar cells because of its most noteworthy charge carrier mobilities. Again, C2 has the different trend in TDM graph because the electron density is present in the lower right part of core unit and in the acceptor moiety due to high electron affinities of end capped acceptor having cyanide groups.

Keywords: DFT analysis; Oligothiophene; Open circuit voltage; Power conversion efficiency; Quantum analysis; Transition density matrix (TDM).

MeSH terms

Density Functional Theory
Electrons*
Models, Molecular
Silanes*

Substances

Silanes