RS Fellow - EPSRC grant (2014): Ab initio many-body theory of plasmons in nanomaterials
Lead Research Organisation:
Imperial College London
Department Name: Physics
Abstract
Nanoplasmonic devices, capable of confining light into ultrasmall domains well below the operating wavelength, bear great promise for novel energy technology applications, such as plasmonic photovoltaics or plasmonic water splitting. The theoretical description of such systems, however, is very challenging: it requires the combined modeling of the classical characteristics of the plasmon, captured by the Maxwell equations of electrodynamics, and its quantum nature, which is described by Schrödinger's equation.
In the proposed project, we will develop a novel theoretical and computational framework for the description of electronic excitations, such as plasmons or magnons, in contact with complex environments. We will apply this approach to study fundamental processes in plasmonic, magnonic and photoelectrochemical systems und use our insights to suggest improved design principles for future energy conversion and information technology devices.
In the proposed project, we will develop a novel theoretical and computational framework for the description of electronic excitations, such as plasmons or magnons, in contact with complex environments. We will apply this approach to study fundamental processes in plasmonic, magnonic and photoelectrochemical systems und use our insights to suggest improved design principles for future energy conversion and information technology devices.
Planned Impact
Please refer to attached Royal Society application.
People |
ORCID iD |
| Johannes Lischner (Principal Investigator / Fellow) |
Publications
Blumenthal L
(2017)
Energy level alignment at semiconductor-water interfaces from atomistic and continuum solvation models
in RSC Advances
Corsetti F
(2017)
First-principles multiscale modelling of charged adsorbates on doped graphene
in 2D Materials
Dal Forno S
(2018)
Material, Size, and Environment Dependence of Plasmon-Induced Hot Carriers in Metallic Nanoparticles
in The Journal of Physical Chemistry C
Dal Forno S
(2019)
Electron-phonon coupling and hot electron thermalization in titanium nitride
in Physical Review Materials
Doiron B
(2023)
Optimizing Hot Electron Harvesting at Planar Metal-Semiconductor Interfaces with Titanium Oxynitride Thin Films
in ACS Applied Materials & Interfaces
McClain J
(2016)
Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the G W and related approximations
in Physical Review B
Ranno L
(2018)
Computational design of bimetallic core-shell nanoparticles for hot-carrier photocatalysis
in npj Computational Materials
Vigil-Fowler D
(2016)
Dispersion and line shape of plasmon satellites in one, two, and three dimensions
in Physical Review B
Wickenburg S
(2016)
Tuning charge and correlation effects for a single molecule on a graphene device.
in Nature communications
Wong D
(2017)
Spatially resolving density-dependent screening around a single charged atom in graphene
in Physical Review B
| Description | We have developed a new approach to model the production of energetic electrons and holes in small metallic nanoparticles that result from the decay of plasmon excitations. This approach is the first to take the atomistic structure of the nanoparticle into account and overcomes limitations of previous models. We have also developed a continuum model of large metallic nanoparticles and found which materials produce the most carriers that can split water into oxygen and hydrogen. Finally, we have analyzed the properties of bi-metallic core-shell nanoparticles and found that these systems often produce better results than their mono-metallic counterparts. These findings have led to a new collaboration with experimentalists at Imperial who will try to verify our predictions. |
| Exploitation Route | We are collaborating with experimental groups at Imperial College which fabricate solar cells based on metallic nanoparticles. The insights of our calculations will improve the understanding of the underlying solar conversion mechanisms and lead to novel routes for improved devices. |
| Sectors | Energy |
| Description | The advances achieved in this project have led to wide-ranging impact in academia. In particular, we have carried out the first studies of the composition dependence of plasmon-induced hot carriers in metallic nanoparticles. The results of our theoretical calculations have been used by experimentalists everywhere in the world to understand the composition-dependence of their nanoparticle-based photocatalysists or light detectors and guided efforts to develop more efficient devices. |
| First Year Of Impact | 2020 |
| Sector | Energy |
| Impact Types | Societal |
| Description | CECAM workshop grants |
| Amount | € 4,000 (EUR) |
| Organisation | European Centre of Atomic and Molecular Computation (CECAM) |
| Sector | Charity/Non Profit |
| Country | Switzerland |
| Start | 08/2016 |
| End | 09/2016 |
| Description | EPSRC Programme Grant |
| Amount | £1,500,000 (GBP) |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 11/2017 |
| End | 10/2022 |
| Description | Psi-k workshop funding |
| Amount | € 3,000 (EUR) |
| Organisation | Psi-k |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | 08/2016 |
| End | 09/2016 |
| Description | Royal Society Global Challenges fund |
| Amount | £50,000 (GBP) |
| Organisation | The Royal Society |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | 10/2017 |
| End | 09/2018 |
| Description | Pint of Science festival |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Public/other audiences |
| Results and Impact | talk at Pint of Science festival in London about nanomaterials |
| Year(s) Of Engagement Activity | 2017 |
| Description | School visit |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Schools |
| Results and Impact | talk about research on nanomaterials for St Paul Girls' School in Hammersmith |
| Year(s) Of Engagement Activity | 2017 |