Reference : Interface Electrostatics of Solid-State Dye-Sensitized Solar Cells: A Joint Drift-Dif...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/47946
Interface Electrostatics of Solid-State Dye-Sensitized Solar Cells: A Joint Drift-Diffusion and Density Functional Theory Study
English
Singh, Ajay mailto [Department of Electrical and Computer Engineering, Technical University of Munich, Arcisstraße 21, 80333 Munich, Germany]
Radicchi, Eros [Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elcedi Sotto, 8, 06123 Perugia, Italy > > > ; Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR-ISTM, Via Elce di Sotto 8, 06123 Perugia, Italy]
Fantacci, Simona [Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR-ISTM, Via Elce di Sotto 8, 06123 Perugia, Italy]
Nunzi, Francesca [Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elcedi Sotto, 8, 06123 Perugia, Italy > > > ; Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR-ISTM, Via Elce di Sotto 8, 06123 Perugia, Italy]
De Angelis, Filippo [Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elcedi Sotto, 8, 06123 Perugia, Italy > > > ; Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR-ISTM, Via Elce di Sotto 8, 06123 Perugia, Italy > > > ; D3-CompuNet, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy]
Gagliardi, Alessio [Department of Electrical and Computer Engineering, Technical University of Munich, Arcisstraße 21, 80333 Munich, Germany]
28-May-2019
The Journal of Physical Chemistry C
American Chemical Society
Yes (verified by ORBilu)
International
1932-7447
1932-7455
[en] Dye-sensitized solar cells (DSCs) have gained great attention in recent years due to their low-cost fabrication, flexibility, and high power conversion efficiency. In a DSC, due to interfaces between the dye and the chargetransport materials, the interface electrostatics becomes a key factor determining the overall performance of the cell. Liquid-electrolyte-based DSCs suffer from low stability, electrolyte leakage, and, in some cases, electrode corrosion. Replacing liquid electrolyte with a solid semiconducting material leads to poor interfacial contacts, hence the interface electrostatics becomes one of the limiting factors. In this work, we present a drift-diffusion and density functional theory (DFT) study of solid-state DSCs to investigate the electrostatics at the TiO2/organic dye/Spiro-OMeTAD interface and its impact on the adsorbed dye energy levels, its absorption spectrum, and the related charge injection. In our three-dimensional drift-diffusion model, we solve a set of drift-diffusion equations coupled to Poisson equation for electrons, holes, doping impurities, and interface traps simultaneously. After that, we use first-principles DFT modeling of dye-sensitized interfaces in the presence of the calculated electric fields. We find that interface traps located below the conduction band edge of mesoporous TiO2 influence the accumulation of photogenerated holes and built-in electric field near the interface. The built-in electric field leads to change in the energetics at the dye/TiO2 interface, leading to poor charge injection from excited dye into TiO2. The simulations were carried out for different electronic trap densities in TiO2 and different doping levels in the Spiro-OMeTAD hole-transport layer. This study helps to a better understanding of the interface electrostatics and its role in the charge injection mechanism of solid-state DSCs.
http://hdl.handle.net/10993/47946
10.1021/acs.jpcc.9b03658

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