Rational design of solid-state semiconductor-sensitized solar cells: from materials modelling to device fabrication

Lead Research Organisation: University of Oxford
Department Name: Materials


Due to the growing global demand for energy, the development of efficient ways of harnessing solar power has become a key scientific challenge. Among promising low-cost alternatives to silicon photovoltaics, nanostructured solar cells based on porous metal oxides films coated with an extremely thin film of light absorbing semiconductors have gained prominence due to their relatively high energy conversion efficiencies, as compared to many new low cost concepts. Despite the prominent role of materials interfaces in these advanced solar cell concepts, very little is known about their electronic and optical properties at the nanoscale, and most of the current research relies on a Edisonian trial-and-error approach. The key idea of this project is to develop a rational approach to the design and fabrication of nanostructured solar cells based on semiconducting inorganic sensitizers, using a combination of quantum-mechanical atomistic materials modelling, materials synthesis and characterization, device fabrication and characterization, and advanced spectroscopy. Indeed characterization techniques and computer modelling can nowadays address similar length-scales (sub-nm to a few nm's), hence it is now the perfect time to use experiment and modelling synergistically in order to accelerate discovery in nanoscale solar energy research. The vision underpinning this project is that within 10 years it will be possible to design, optimize, and fabricate nanostructured solar cells in a way similar to what happens in rational drug design and bioinformatics. In order to achieve this goal our strategic asset will be a very close cooperation between leading materials modellers, nanotechnologists, and device engineers. The rational design of new solar cells will require the computational study and the experimental control of many aspects, including the optical properties of the sensitizer, the interfacial energy-level alignment, the charge injection/recombination rates, and the carrier mobilities. In this project we take the first step along this direction by focussing primarily on the electronic energy-level alignment at the sensitizer/oxide interface. The interfacial energy level alignment is directly related to the open-circuit voltage of sensitized solar cells and is a key design parameter for improving cell efficiencies. Our proposed rational design will consist of the following steps: (i) identify promising sensitizers via computational modelling, (ii) synthesize and characterize the selected materials, (iii) fabricate and optimise the solar cells, and (iv) perform advanced spectroscopy to understand the fundamental operation and limiting factors to performance in complete solar cells. This synergistic use of first-principles modelling and experiment has not been attempted so far in nano-photovoltaics research and has the potential of revolutionizing the field. Owing to our complementary skills, our research team is unique in the UK and EU arenas and this project holds the promise for revolutionizing our understanding of sensitized solar cells at the nano scale, and introducing and developing paradigm-shifting technology. In this project we will focus specifically on solid-state semiconductor-sensitized solar cells. These devices are an evolution of the concept of dye-sensitized solar cells whereby the dye sensitizer is replaced by a semiconductor quantum dot or a nanoscale semiconducting film. This choice has three advantages: (I) the expensive transition-metal based dye sensitizer is replaced by a inexpensive light-absorber obtained by colloidal synthesis (ii) the optical properties of the sensitizer can be tuned by exploiting quantum size effects, and (iii) in comparison to conventional thin film photovoltaics, there is a much broader library of materials which may work effectively as semiconductor sensitizers.

Planned Impact

The development of a rational approach to the design and fabrication of nanostructured solar cells based on a multidisciplinary effort will provide a solid basis for accelerating development and implementation of paradigm-shifting technology in solar cell research. By fostering the development of expertise and critical mass in the modelling, synthesis, and characterization of advanced PV materials, this project will meet the EPSRC goal of improving the UK's competitiveness in the fields of energy materials and nanotechnology. It is expected that this project will generate intellectual property in the area of novel materials and devices for PV technologies. Our active collaborations with ISIS Innovations, the technology transfer subsidiary of Oxford University, will guarantee the effective management of the intellectual property and generate income for the UK through IP licensing and/or creation of new industry. In addition Dr Snaith has recently founded a PV company from Oxford focused on solid-state nanostructured solar cells. It is envisioned that this new company, Oxford Photovoltaics, will be the vehicle for exploiting the technology developed in this project. In addition the investigators have active relationships with a number of companies who are developing nanostructured solar cells (e.g. BASF, Merck, Bosh, Dyesol, Johnson Matthey, Shanghai Shenke Photovoltaic, Sharp, Dupont). These companies are likely to benefit from our proposed research and could be possible alternative routes for exploitation. These links demonstrate that our proposed research has a direct pathway to technological and economic impact in the UK and globally.
This project also offers an ideal training opportunity for the two PDRAs and for the doctoral student. As the project ranges from materials modelling to device fabrication, the PDRAs and the student will be exposed to many aspects of experimental and computational materials science and nanotechnology. The broad scope and diverse challenges offered by this project will train the PDRAs and the student with a strongly multidisciplinary attitude to science and technology.
In order to ensure rapid communication of the key results of the project we will develop a web platform for the project, and we will organize a nanoscale PV workshop in Oxford. For the investigators and Oxford University, this formal collaboration between materials modeling and synthesis and devices physics will open up vast possibilities for UK and multi-national projects, and specifically position Oxford very well for future EC frame work programme cooperation.
Beyond technological, industrial, and academic impact, there is a massive societal need for a clean, abundant and low cost energy supply. The technology to be developed within this project has the potential to be "the" disruptive solar solution for our energy crisis, and enable the UK to hit the carbon emissions reduction targets for 2050.


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Description The research funded on this grant has led to several advances in the area of energy materials. On the one hand we developed novel computational methods to study solar energy materials at the atomic scale, namely the SternheimerGW method for describing quasiparticle excitations, and the SiestaTDDFT method for descibing optical excitations. On the other hand we used these methods to design new advanced materials for solar energy conversion. For example we clarified the structure and properties of a new phase of titanium dioxide discovered by our experimental collaborators (Prof. Kern group at MPI Stuttgart). This new material holds promise for realizing artificial photosynthesis using titanium dioxide. In fact this material is the most important photocatalyst for solar water splitting, however it only poorly absorbs sunlight. The newly discovered phase of titanium dioxide exhibits a reduced band gap, implying that he can absorb visible light. This finding might represent the beginning of an entirely new research direction in solar fuel generation. As mentioned in the Narrative Impact we also succeeded in designing novel perovskites for solar cells, using computational modelling at the atomic scale. This represent an important proof-of-concept of the power of rational design at the atomic scale.
Exploitation Route Various experimental groups are now attempting the synthesis of the new compounds that we proposed using rational design.
Sectors Energy

Description This project led to the filing of a patent application reporting on the computational discovery and experimental synthesis of a novel class of double perovskites, eg Cs2BiAgBr6. These new materials are very promising since, unlike the champion perovskite solar cells, they do not contain any toxic elements such as lead. We just published our first reports on these materials. The next steps will be to fabricating devices in order to assess their potential in solar cells.
First Year Of Impact 2016
Sector Energy
Description Leverhulme Research Leadership Award
Amount £900,000 (GBP)
Organisation The Leverhulme Trust 
Sector Charity/Non Profit
Country United Kingdom
Start 11/2013 
End 10/2018