First-Principles Approach to Finite Element Simulation of Flexible Photovoltaics

Francis Ako Marley, Joseph Asare (), Daniel Sekyi-Arthur, Tino Lukas, Augustine Nana Sekyi Appiah, Dennis Charway, Benjamin Agyei-Tuffour, Richard Boadi, Patryk Janasik, Samuel Yeboah, G. Gebreyesus, George Nkrumah-Buandoh, Marcin Adamiak and Henry James Snaith
Additional contact information
Francis Ako Marley: Department of Physics, School of Physical and Mathematical Sciences, College of Basic and Applied Sciences, University of Ghana, Legon, Accra LG 63, Ghana
Joseph Asare: Department of Physics, School of Physical and Mathematical Sciences, College of Basic and Applied Sciences, University of Ghana, Legon, Accra LG 63, Ghana
Daniel Sekyi-Arthur: Department of Physics, School of Physical and Mathematical Sciences, College of Basic and Applied Sciences, University of Ghana, Legon, Accra LG 63, Ghana
Tino Lukas: Department of Physics, Clarendon Laboratory, University of Oxford, Parks Road, Oxford OX1 3PU, UK
Augustine Nana Sekyi Appiah: Materials Research Laboratory, Faculty of Mechanical Engineering, Silesian University of Technology, Konarskiego St. 18a, 44-100 Gliwice, Poland
Dennis Charway: Department of Physics, School of Physical and Mathematical Sciences, College of Basic and Applied Sciences, University of Ghana, Legon, Accra LG 63, Ghana
Benjamin Agyei-Tuffour: Department of Materials Science and Engineering, School of Engineering Sciences, College of Basic and Applied Sciences, University of Ghana, Legon, Accra LG 77, Ghana
Richard Boadi: Department of Mathematical Sciences, African Institute of Mathematical Sciences Ghana (AIMS), Summer Hill Estates, East Legon Hills, Accra, Ghana
Patryk Janasik: Faculty of Chemistry, Department of Physical Chemistry and Technology of Polymers, Strzody 9 Street, 44-100 Gliwice, Poland
Samuel Yeboah: Department of Physics, School of Physical and Mathematical Sciences, College of Basic and Applied Sciences, University of Ghana, Legon, Accra LG 63, Ghana
G. Gebreyesus: Department of Physics, School of Physical and Mathematical Sciences, College of Basic and Applied Sciences, University of Ghana, Legon, Accra LG 63, Ghana
George Nkrumah-Buandoh: Department of Physics, School of Physical and Mathematical Sciences, College of Basic and Applied Sciences, University of Ghana, Legon, Accra LG 63, Ghana
Marcin Adamiak: Materials Research Laboratory, Faculty of Mechanical Engineering, Silesian University of Technology, Konarskiego St. 18a, 44-100 Gliwice, Poland
Henry James Snaith: Department of Physics, Clarendon Laboratory, University of Oxford, Parks Road, Oxford OX1 3PU, UK

Energies, 2024, vol. 17, issue 16, 1-14

Abstract: This study explores the potential of copper-doped nickel oxide (Cu:NiO) as a hole transport layer (HTL) in flexible photovoltaic (PV) devices using a combined first-principles and finite element analysis approach. Density functional theory (DFT) calculations reveal that Cu doping introduces additional states in the valence band of NiO, leading to enhanced charge transport. Notably, Cu:NiO exhibits a direct band gap (reduced from 3.04 eV in NiO to 1.65 eV in the stable supercell structure), facilitating the efficient hole transfer from the active layer. Furthermore, the Fermi level shifts towards the valence band in Cu:NiO, promoting hole mobility. This translates to an improved photovoltaic performance, with Cu:NiO-based HTLs achieving ~18% and ~9% power conversion efficiencies (PCEs) in perovskite and poly 3-hexylthiophene: 1-3-methoxycarbonyl propyl-1-phenyl 6,6 C 61 butyric acid methyl ester (P3HT:PCBM) polymer solar cells, respectively. Finally, a finite element analysis demonstrates the potential of these composite HTLs with Poly 3,4-ethylene dioxythiophene)—polystyrene sulfonate (PEDOT:PSS) in flexible electronics design and the optimization of printing processes. Overall, this work highlights Cu:NiO as a promising candidate for high-performance and flexible organic–inorganic photovoltaic cells.

Keywords: first principles; composite hole transport layers; flexible organic–inorganic photovoltaic; Cu; NiO; PEDOT:PSS; finite elements (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2024
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