Multi-Scale Modelling of Hybrid Perovskites for Solar Cells
Lead Research Organisation:
King's College London
Department Name: Physics
Abstract
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People |
ORCID iD |
Mark Van Schilfgaarde (Principal Investigator) |
Publications
Azarhoosh P
(2016)
Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells
in APL Materials
Butler K
(2016)
Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells
in Applied Physics Letters
Cunningham B
(2018)
Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework
in Physical Review Materials
Goyal A
(2018)
Origin of Pronounced Nonlinear Band Gap Behavior in Lead-Tin Hybrid Perovskite Alloys
in Chemistry of Materials
Leguy A
(2015)
Reversible Hydration of CH 3 NH 3 PbI 3 in Films, Single Crystals, and Solar Cells
in Chemistry of Materials
Leguy AM
(2016)
Experimental and theoretical optical properties of methylammonium lead halide perovskites.
in Nanoscale
McKechnie S
(2018)
Dynamic symmetry breaking and spin splitting in metal halide perovskites
in Physical Review B
Pashov D
(2020)
Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique
in Computer Physics Communications
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 |