Multi-Scale Modelling of Hybrid Perovskites for Solar Cells

Lead Research Organisation: King's College London
Department Name: Physics


Pioneering research into the development of hybrid halide perovskite solar cells as a viable alternative to existing technology has established a unique opportunity for the UK to maintain a highly competitive position in the development of photovoltaics. We are at the forefront of modelling work to understand the fundamental properties of these systems. The principle goal of the project is to establish a fundamental understanding of organic-inorganic perovskite technologies, identifying new target materials to accelerate technological development, whilst developing computational tools applicable across the entire field of solid-state materials research. Our team draws together a comprehensive range of expertise in photovoltaics, materials design and theoretical solid-state physics. The consortium involves two well-equipped universities and offers a powerful combination of expertise and infrastructure for materials modelling, bridging levels of simulation from fundamental theory to high-throughput screening, in the manner required for breakthrough discoveries in the field of hybrid photovoltaics.

The facilities and expertise available for the research programme will be enhanced by links to experimental groups provided by the EPSRC SUPERSOLAR Hub (EP/J017361/1). Critical mass and training targets will be achieved by linking the main research theme through our graduate programmes and Centres for Doctoral Training.
Description Our group (collaboration with Bath) has explained the likely cause for the extraordinary lifetime in the new perovskite solar cells.

If the theory is correct, it has important practical implications for this material. We have also investigated the dynamic evolution of the band structure in MAPI and related compounds as the perovskite cage flexes in time.

We have also proposed a new class of materials (V-VI-VII semiconductors) as potentially efficient solar cells.

We also explained the origin of bowing in Sn alloys of MAPI
Exploitation Route Our explanations for the long lifetime, and high efficiency of the perovskite solar cells, have been widely cited.

The ability to design efficient, stable, inexpensive solar cells from abundant materials has large technological and societal implications
Sectors Construction,Education,Electronics,Energy,Environment

Description Our group (collaboration with Bath) has explained the likely cause for the extraordinary lifetime in the new perovskite solar cells. If the theory is correct, it has important practical implications for this material We have also proposed a new class of materials (V-VI-VII compounds) as potentially efficient solar cells
First Year Of Impact 2015
Sector Electronics,Energy,Environment
Impact Types Economic

Title Questaal 
Description Questaal ( is a large-scale software project, supported by EPSRC to investigate materials properties, such as optical properties. This software is public domain. 
Type Of Material Improvements to research infrastructure 
Year Produced 2017 
Provided To Others? Yes  
Impact The software has been a key tool in this project. It is written for a wide user base. We will hold a hands-on workshop in the spring of 2017, and engage in various kinds of public relations to encourage others to use it. 
Description Collaboration with National Renewable Energy Laboratories 
Organisation U.S. Department of Energy
Department National Renewable Energy Laboratory (NREL)
Country United States 
Sector Public 
PI Contribution NREL (National Renewable Energy Laboratories), in Golden, CO is the main federally funded lab in the U.S for renewable energy. I visited there to set up a collaboration with their PV group, particularly to focus on alloys of CH3NH3PbI3. A second visit took place in Feb, 2017, and a plan for a joint project was put in place. NREL plans to fund a postdoc at KCL, and another at NREL, for this purpose.
Collaborator Contribution Partner is well known for analysing the thermodynamic properties of materials for energy conversion. These complement the tools Prof van Schilfgaarde has developed for investigating optical properties, and an agreement was made to join forces.
Impact Collaboration is just beginning. To better answer "Is this collaboration or partnership governed by formal agreements such as material transfer agreements, or confidentiality agreements?" --- no agreement is yet in place, but it is being worked out.
Start Year 2017
Description Workshop on Ferroelectric Semiconductors for Energy Conversion 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact A symposium on the topic of 'Ferroelectric Semiconductors for Energy Conversion' will be held in the city of Bath on Tuesday 26th July 2016.

The meeting is motivated by the potential to harness spontaneous electric polarisation for enhanced light conversion in photovoltaic, photoelectrochemical and photocatalytic systems. These are applications for which ferroelectric materials have not been widely studied in the past, but recent developments include high-efficiency oxide solar cells using Bi(Fe,Cr)O3 and the hybrid halide perovskites, and photocatalysis with BiOI and SbSI. Topics of interest will include the latest developments in theory, measurements and materials screening, including the roles of surfaces, interfaces and domains.
Year(s) Of Engagement Activity 2016