Multi-Scale Modelling of Hybrid Perovskites for Solar Cells

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

Abstract

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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 early theory for the likely cause of the long lifetime in the new perovskite solar cells turned out to be incorrect. Nevertheless, the outcomes of this project have been very influential in this field. This can be seen from the number of times some of the publications have been cited (Google Scholar) Reversible Hydration of CH3NH3PbI3 in Films, Single Crystals, and Solar Cells, Chem. Mater. 2015, 27, 9, 3397-3407 ( Cited by 1037) Experimental and theoretical optical properties of methylammonium lead halide perovskites, Nanoscale, 2016, 8, 6317-6327 (Cited by 350) Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells, APL Materials 4, 091501 (2016) (Cited by 176) Origin of pronounced nonlinear band gap behavior in lead-tin hybrid perovskite alloys, Chem. Mater. 2018, 30, 11, 3920-3928 ( Cited by 110)
Sector Electronics,Energy,Environment
Impact Types Economic
 
Title Questaal 
Description Questaal (www.questaal.org) 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. 
URL http://www.questaal.org
 
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