Density Functional Theory Simulation of Optical and Photovoltaic Properties of DRTB-T Donor-Based Organic Solar Cells

Author:

Setsoafia Daniel Dodzi Yao1ORCID,Ram Kiran Sreedhar1ORCID,Mehdizadeh-Rad Hooman12ORCID,Ompong David12ORCID,Singh Jai12ORCID

Affiliation:

1. Faculty of Science and Technology, Charles Darwin University, Purple 12, Darwin, NT 0909, Australia

2. Energy and Resources Institute, Charles Darwin University, Darwin, NT 0909, Australia

Abstract

Using the density functional theory (DFT), the influence of substitution of electron-donating (OCH3 and OH) and electron-accepting (F and Cl) groups on the peripheral thiophene units of DRTB-T donor molecule is studied. By optimizing the geometric structure, HOMO and LUMO energies, reorganization energies, optical properties, and photovoltaic properties are simulated. It is found that the ionization potential of the electron-donating derivatives (DRTB-4OCH3 and DRTB-4OH) reduces, but it increases for the electron-accepting derivatives (DRTB-4F and DRTB-4Cl) in comparison with that of DRTB-T. It is also found that the absorption spectra of the electron-donating derivatives (DRTB-4OCH3 and DRTB-4OH) get redshifted, but these get blue shifted for the electron-accepting derivatives (DRTB-4F and DRTB-4Cl) in comparison with those of DRTB-T. These changes in the electronic and optical properties of the modified structures result in higher PCE in BHJ OSCs with the blended active layer of DRTB-4F: NITI, DRTB-4Cl: NITI, in comparison with that of OSC with the active layer of DRTB-T: NITI and the highest being 15.0% in DRTB-4Cl: NITI. Our results may be expected to provide valuable insights into design optimization, leading to the fabrication of more efficient OSCs.

Funder

Charles Darwin University

Publisher

Hindawi Limited

Subject

Energy Engineering and Power Technology,Fuel Technology,Nuclear Energy and Engineering,Renewable Energy, Sustainability and the Environment

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