Quantum chemical designing of novel fullerene-free acceptor molecules for organic solar cell applications

Autor: Saira Khan, Riaz Hussain, Abdul Sattar, Mohammed A. Assiri, Muhammad Imran, null Ajaz Hussain, Mirza Arfan Yawer, Muhammad Yasir Mehboob, Sajjad Hussain Sumrra, Muhammad Khalid, Khurshid Ayub
Rok vydání: 2022
Předmět:
Zdroj: Journal of Molecular Modeling. 28
ISSN: 0948-5023
1610-2940
Popis: Organic solar cells (OSCs) with bulk heterojunction (BHJ) structures consisting of electron-donor and electron-acceptor materials have achieved impressive progress over the past decade, demonstrating their great potential in practical applications. In this study, we have designed five fullerene-free acceptor-based molecules containing indaceno-dithiophene as a central core moiety. We studied the optoelectronic features of these newly architecture molecules by using DFT and TD-DFT approaches. For the investigation of the optoelectronic characteristics of the reference and newly designed molecules, we performed different parameters including FMO's, absorption maxima, excitation energy, transition density matrix (TDM) along with binding energy, dipole moment, the partial density of states, charge mobility, and charge transfer analysis. Among all engineered molecules, SK1 has proven to be the most efficient solar cell due to its promising optoelectronic and photovoltaic properties. SK1 reveals smaller band-gap (E
Databáze: OpenAIRE
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