Frost research group

Molecular Sciences Research Hub (MSRH)

Imperial College London, UK

We are an experimental / computational / theoretical research group based in the Department of Chemistry at Imperial College London.

Our aim is to combine experiment and theory to develop new functional materials. Our particular focus is building on top of electronic structure theory, using these standard codes to add chemical specificity to more highfalutin physical models.

A material class we are interested in are photovoltaics, for which we need to understand the interaction of light and charges in semiconductors.

news

Jun 2, 2023	PhD positions at Imperial College London (Chemistry, Frost group). Fully funded 4-year stipends of £20,410. Details on Google Docs
Jul 1, 2022	Jarv joins the Department of Chemistry, Imperial College London, as a (proleptic) lecturer.
Aug 23, 2021	JMF joins the Journal of Open Source Software (JOSS) editorial board. Reviews and publication is open and onymous, and focused on improving academic software and documentation.
Oct 1, 2019	Start of the Frost group as JMF takes up a Royal Society University Research Fellowship at Imperial (URF-R1-191292)

selected publications

Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells

Azarhoosh, Pooya, McKechnie, Scott, Frost, Jarvist M., Walsh, Aron, and Schilfgaarde, Mark

APL Materials Sep 2016
Slow cooling of hot polarons in halide perovskite solar cells

Frost, Jarvist Moore, Whalley, Lucy D, and Walsh, Aron

ACS energy letters Sep 2017
Calculating polaron mobility in halide perovskites

Frost, Jarvist Moore

Physical Review B Sep 2017
Multiple phonon modes in Feynman path-integral variational polaron mobility

Martin, Bradley A. A., and Frost, Jarvist Moore

Mar 2022

Abs

The Feynman path-integral variational solution to the polaron problem }cite{Feynman1955}, along with the associated FHIP linear-response mobility theory }cite{Feynman1962}, provides a computationally amenable method to predict the frequency-resolved temperature-dependent charge-carrier mobility, and other experimental observables in polar semi-conductors. We show that the FHIP mobility theory is capable of demonstrating non-Drude transport behaviour, and provides good agreement with the recent diagrammatic Monte-Carlo mobility simulations of Mishchenko et al. }cite{Mishchenko2019} for the abstract Fr}"ohlich Hamiltonian. We extend this method to multiple variational parameters in the model action, and to multiple phonon modes in the true action. This enables a slightly better variational solution, as inferred from the resulting energy. We carry forward this complexity into the mobility theory, where it enables richer structure in the frequency and temperature dependent mobility, due to the different phonon modes activating at different energies.