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Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science
RESEARCH ARTICLE

Photovoltaic properties of hole transport materials for organic solar cell (OSC) applications: physiochemical insight and in silico designing

Muhammad Haroon A , Saba Jamil B , Muhammad Bilal Zeshan C * , Nargis Sultana C * , Muhammad Ilyas Tariq C and Muhammad Ramzan Saeed Ashraf Janjua https://orcid.org/0000-0002-4323-1736 A *
+ Author Affiliations
- Author Affiliations

A Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Kingdom of Saudi Arabia.

B Super Light Materials and Nanotechnology Laboratory, Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.

C Institute of Chemistry, University of Sargodha, Sargodha 40100, Pakistan.

Australian Journal of Chemistry 75(6) 399-411 https://doi.org/10.1071/CH22029
Submitted: 10 February 2022  Accepted: 26 May 2022   Published: 26 July 2022

© 2022 The Author(s) (or their employer(s)). Published by CSIRO Publishing.

Abstract

Hole transport materials (HTMs) play a dominant role in enhancing the photovoltaic and optoelectronic properties of solar cells. These materials efficiently transport the hole, which significantly boosts the power conversion efficiencies of solar cells. In order to obtain better photovoltaic materials with efficient optoelectronic characteristics, we theoretically designed five new hole transport materials (Y3D1–Y3D5) after end-capped donor modifications of the recently synthesized highly efficient hole transport material Y3N (R). The relationships among photovoltaic, photophysical, optoelectronic and structural properties of these newly designed molecular models were studied at 6-31G(d,p) basis set and MPW1PW91 functional levels. Time‐Dependent Density Functional Theory (TDDFT) and density functional theory (DFT) proved to be excellent approaches for the studied systems. Geometrical parameters, molecular orbitals (MOs), open-circuit voltage (Voc), energy of binding and density of states were calculated. Low reorganization energy (RE) was noted; compared with the parent molecule (Reference/R), the designed molecular models possess high mobility. Molecular electrostatic potential (MEP) also supports our conclusion. Last but not least, the Y3D3:PC61BM complex was also studied to comprehend the role of charge distribution. These analyses showed that our modelled molecules are more efficient than the Y3N molecule. Thus, recommendations are made for experimentalists to develop extremely efficient solar cells in the near future.

Keywords: DFT, donor–acceptor, end-capped donors, hole transport materials, photovoltaics, power conversion efficiency, solar cells, TDDFT.


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