Publications

2023

1. Confinement and Exciton Binding Energy Effects on Hot Carrier Cooling in Lead Halide Perovskite Nanomaterials

   Carwithen, Ben P., Hopper, Thomas R., Ge, Ziyuan, Mondal, Navendu, Wang, Tong, Mazlumian, Rozana, Zheng, Xijia, Krieg, Franziska, Montanarella, Federico, Nedelcu, Georgian, Kroll, Martin, Siguan, Miguel Albaladejo, Frost, Jarvist M., Leo, Karl, Vaynzof, Yana, Bodnarchuk, Maryna I., Kovalenko, Maksym V., and Bakulin, Artem A.

   ACS Nano Apr 2023

   Abs

   The relaxation of the above-gap (“hot”) carriers in lead halide perovskites (LHPs) is important for applications in photovoltaics and offers insights into carrier–carrier and carrier–phonon interactions. However, the role of quantum confinement in the hot carrier dynamics of nanosystems is still disputed. Here, we devise a single approach, ultrafast pump–push–probe spectroscopy, to study carrier cooling in six different size-controlled LHP nanomaterials. In cuboidal nanocrystals, we observe only a weak size effect on the cooling dynamics. In contrast, two-dimensional systems show suppression of the hot phonon bottleneck effect common in bulk perovskites. The proposed kinetic model describes the intrinsic and density-dependent cooling times accurately in all studied perovskite systems using only carrier–carrier, carrier–phonon, and excitonic coupling constants. This highlights the impact of exciton formation on carrier cooling and promotes dimensional confinement as a tool for engineering carrier–phonon and carrier–carrier interactions in LHP optoelectronic materials.

2. Multiple Phonon Modes in Feynman Path-Integral Variational Polaron Mobility

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

   Physical Review B Mar 2023

   Abs

   The Feynman path-integral variational approach to the polaron problem, along with the associated Feynman-Hellwarth-Iddings-Platzman (FHIP) linear-response mobility theory, provides a computationally amenable method to predict the frequency-resolved temperature-dependent charge-carrier mobility, and other experimental observables in polar semiconductors. We show that the FHIP mobility theory predicts non-Drude transport behavior, and shows remarkably good agreement with the recent diagrammatic Monte Carlo mobility simulations of Mishchenko et al. [Phys. Rev. Lett. 123, 076601 (2019)] for the abstract Fröhlich Hamiltonian. We extend this method to multiple phonon modes in the Fröhlich model action. This enables a slightly better variational solution, as inferred from the resulting energy. We carry forward this extra complexity into the mobility theory, which shows a richer structure in the frequency and temperature-dependent mobility, due to the different phonon modes activating at different energies. The method provides a computationally efficient and fully quantitative method of predicting polaron mobility and response in real materials.

3. Controlling Swelling in Mixed Transport Polymers through Alkyl Side-Chain Physical Cross-Linking

   Siemons, Nicholas, Pearce, Drew, Yu, Hang, Tuladhar, Sachetan M., LeCroy, Garrett S., Sheelamanthula, Rajendar, Hallani, Rawad K., Salleo, Alberto, McCulloch, Iain, Giovannitti, Alexander, Frost, Jarvist M., and Nelson, Jenny

   Proceedings of the National Academy of Sciences Aug 2023

   Abs

   Semiconducting conjugated polymers bearing glycol side chains can simultaneously transport both electronic and ionic charges with high charge mobilities, making them ideal electrode materials for a range of bioelectronic devices. However, heavily glycolated conjugated polymer films have been observed to swell irreversibly when subjected to an electrochemical bias in an aqueous electrolyte. The excessive swelling can lead to the degradation of their microstructure, and subsequently reduced device performance. An effective strategy to control polymer film swelling is to copolymerize glycolated repeat units with a fraction of monomers bearing alkyl side chains, although the microscopic mechanism that constrains swelling is unknown. Here we investigate, experimentally and computationally, a series of archetypal mixed transporting copolymers with varying ratios of glycolated and alkylated repeat units. Experimentally we observe that exchanging 10% of the glycol side chains for alkyl leads to significantly reduced film swelling and an increase in electrochemical stability. Through molecular dynamics simulation of the amorphous phase of the materials, we observe the formation of polymer networks mediated by alkyl side-chain interactions. When in the presence of water, the network becomes increasingly connected, counteracting the volumetric expansion of the polymer film.

4. Stable Mott Polaron State Limits the Charge Density in Lead Halide Perovskites

   Zhang, Heng, Debroye, Elke, Vina-Bausa, Beatriz, Valli, Donato, Fu, Shuai, Zheng, Wenhao, Di Virgilio, Lucia, Gao, Lei, Frost, Jarvist M., Walsh, Aron, Hofkens, Johan, Wang, Hai I., and Bonn, Mischa

   ACS Energy Letters Jan 2023
5. Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion

   Blakesley, James C., Bonilla, Ruy S., Freitag, Marina, Ganose, Alex M., Gasparini, Nicola, Kaienburg, Pascal, Koutsourakis, George, Major, Jonathan D., Nelson, Jenny, Noel, Nakita K., Roose, Bart, Yun, Jae Sung, Aliwell, Simon, Altermatt, Pietro P., Ameri, Tayebeh, Andrei, Virgil, Armin, Ardalan, Bagnis, Diego, Baker, Jenny, Beath, Hamish, Bellanger, Mathieu, Berrouard, Philippe, Blumberger, Jochen, Boden, Stuart A., Bronstein, Hugo, Carnie, Matthew J., Case, Chris, Castro, Fernando A., Chang, Yi-Ming, Chao, Elmer, Clarke, Tracey M., Cooke, Graeme, Docampo, Pablo, Durose, Ken, Durrant, James R., Filip, Marina R., Friend, Richard H., Frost, Jarvist M., Gibson, Elizabeth A., Gillett, Alexander J., Goddard, Pooja, Habisreutinger, Severin N., Heeney, Martin, Hendsbee, Arthur D., Hirst, Louise C., Islam, M. Saiful, Jayawardena, K. D. G. Imalka, Johnston, Michael B., Kauer, Matthias, Kettle, Jeff, Kim, Ji-Seon, Lamb, Dan, Lidzey, David, Lim, Jihoo, MacKenzie, Roderick, Mason, Nigel, McCulloch, Iain, McKenna, Keith P., Meier, Sebastian B., Meredith, Paul, Morse, Graham, Murphy, John D., Nicklin, Chris, Ortega-Arriaga, Paloma, Osterberg, Thomas, Patel, Jay B., Peaker, Anthony, Riede, Moritz, Rush, Martyn, Ryan, James W., Scanlon, David O., Skabara, Peter J., So, Franky, Snaith, Henry J., Steier, Ludmilla, Thiesbrummel, Jarla, Troisi, Alessandro, Underwood, Craig, Walzer, Karsten, Watson, Trystan, Walls, J. Michael, Walsh, Aron, Whalley, Lucy D., Winchester, Benedict, Stranks, Samuel D., and Hoye, Robert L. Z.

   Oct 2023

   Abs

   Photovoltaics (PVs) are a critical technology for curbing growing levels of anthropogenic greenhouse gas emissions, and meeting increases in future demand for low-carbon electricity. In order to fulfil ambitions for net-zero carbon dioxide equivalent (CO\textsubscript2eq) emissions worldwide, the global cumulative capacity of solar PVs must increase by an order of magnitude from 0.9 TWp in 2021 to 8.5 TWp by 2050 according to the International Renewable Energy Agency, which is considered to be a highly conservative estimate. In 2020, the Henry Royce Institute brought together the UK PV community to discuss the critical technological and infrastructure challenges that need to be overcome to address the vast challenges in accelerating PV deployment. Herein, we examine the key developments in the global community, especially the progress made in the field since this earlier roadmap, bringing together experts primarily from the UK across the breadth of the photovoltaics community. The focus is both on the challenges in improving the efficiency, stability and levelized cost of electricity of current technologies for utility-scale PVs, as well as the fundamental questions in novel technologies that can have a significant impact on emerging markets, such as indoor PVs, space PVs, and agrivoltaics. We discuss challenges in advanced metrology and computational tools, as well as the growing synergies between PVs and solar fuels, and offer a perspective on the environmental sustainability of the PV industry. Through this roadmap, we emphasize promising pathways forward in both the short- and long-term, and for communities working on technologies across a range of maturity levels to learn from each other.

2022

1. Impact of Side Chain Hydrophilicity on Packing, Swelling and Ion Interactions in Oxy-bithiophene Semiconductors

   Siemons, Nicholas, Pearce, Drew, Cendra, Camila, Yu, Hang, Tuladhar, Sachetan M., Hallani, Rawad K., Sheelamanthula, Rajendar, LeCroy, Garrett S., Siemons, Lucas, White, Andrew J. P., Mcculloch, Iain, Salleo, Alberto, Frost, Jarvist M., Giovannitti, Alexander, and Nelson, Jenny

   Feb 2022

   Abs

   Exchanging hydrophobic alkyl-based side chains to hydrophilic glycol-based side chains is a widely adopted method for improving mixed-transport device performance, despite the impact on solid state packing and polymer-electrolyte interactions being poorly understood. Presented here is a Molecular Dynamics (MD) force field for modelling alkoxylated and glycolated polythiophenes. The force field is validated against known packing motifs for their monomer crystals. MD simulations, coupled with X-ray Diffraction (XRD), show that alkoxylated polythiophenes will pack with a ‘tilted stack’ and straight interdigitating side chains, whilst their glycolated counterpart will pack with a ‘deflected stack’ and an s-bend side chain configuration. MD simulations reveal water penetration pathways into the alkoxylated and glycolated crystals - through the {}pi}-stack and through the lamellar stack respectively. Finally, the two distinct ways tri-ethylene glycol polymers can bind to cations are revealed, showing the formation of a meta-stable single bound state, or an energetically deep double bound state, both with a strong side chain length dependance. The minimum energy pathways for the formation of the chelates are identified, showing the physical process through which cations can bind to one or two side chains of a glycolated polythiophene, with consequences for ion transport in bithiophene semiconductors.

2. 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.

3. The Role of Long‐Alkyl‐Group Spacers in Glycolated Copolymers for High‐Performance Organic Electrochemical Transistors

   Tan, Ellasia, Kim, Jingwan, Stewart, Katherine, Pitsalidis, Charalampos, Kwon, Sooncheol, Siemons, Nicholas, Kim, Jehan, Jiang, Yifei, Frost, Jarvist M., Pearce, Drew, Tyrrell, James E., Nelson, Jenny, Owens, Roisin M., Kim, Yun‐Hi, and Kim, Ji‐Seon

   Advanced Materials May 2022
4. High Power Irradiance Dependence of Charge Species Dynamics in Hybrid Perovskites and Kinetic Evidence for Transient Vibrational Stark Effect in Formamidinium

   Rakowski, Rafal, Fisher, William, Calbo, Joaquín, Mokhtar, Muhamad Z., Liang, Xinxing, Ding, Dong, Frost, Jarvist M., Haque, Saif A., Walsh, Aron, Barnes, Piers R. F., Nelson, Jenny, and Thor, Jasper J.

   Nanomaterials May 2022

   Abs

   Hybrid halide perovskites materials have the potential for both photovoltaic and light-emitting devices. Relatively little has been reported on the kinetics of charge relaxation upon intense excitation. In order to evaluate the illumination power density dependence on the charge recombination mechanism, we have applied a femtosecond transient mid-IR absorption spectroscopy with strong excitation to directly measure the charge kinetics via electron absorption. The irradiance-dependent relaxation processes of the excited, photo-generated charge pairs were quantified in polycrystalline MAPbI3, MAPbBr3, and (FAPbI3)0.97(MAPbBr3)0.03 thin films that contain either methylamonium (MA) or formamidinium (FA). This report identifies the laser-generated charge species and provides the kinetics of Auger, bimolecular and excitonic decay components. The inter-band electron-hole (bimolecular) recombination was found to dominate over Auger recombination at very high pump irradiances, up to the damage threshold. The kinetic analysis further provides direct evidence for the carrier field origin of the vibrational Stark effect in a formamidinium containing perovskite material. The results suggest that radiative excitonic and bimolecular recombination in MAPbI3 at high excitation densities could support light-emitting applications.

5. Predicting Polaron Mobility in Organic Semiconductors with the Feynman Variational Approach

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

   Jul 2022

   Abs

   We extend the Feynman variational approach to the polaron problem \cite{Feynman1955} to the Holstein (lattice) polaron. This new theory shows a discrete transition to small-polarons is observed in the Holstein model. The method can directly used in the FHIP \cite{Feynman1962} mobility theory to calculate dc mobility and complex impedance. We show that we can take matrix elements from electronic structure calculations on real materials, by modelling charge-carrier mobility in crystalline rubrene. Good agreement is found to measurement, in particular the continuous thermal transition in mobility from band-like to thermally-activated, with a minimum in mobility predicted at 140 K.

6. The Effect of Glycol Side Chains on the Assembly and Microstructure of Conjugated Polymers

   Moro, Stefania, Siemons, Nicholas, Drury, Oscar, Warr, Daniel A., Moriarty, Thomas A., Perdigão, Luís M. A., Pearce, Drew, Moser, Maximilian, Hallani, Rawad K., Parker, Joseph, McCulloch, Iain, Frost, Jarvist M., Nelson, Jenny, and Costantini, Giovanni

   ACS Nano Dec 2022
7. Impact of Side-Chain Hydrophilicity on Packing, Swelling, and Ion Interactions in Oxy-Bithiophene Semiconductors

   Siemons, Nicholas, Pearce, Drew, Cendra, Camila, Yu, Hang, Tuladhar, Sachetan M., Hallani, Rawad K., Sheelamanthula, Rajendar, LeCroy, Garrett S., Siemons, Lucas, White, Andrew J. P., McCulloch, Iain, Salleo, Alberto, Frost, Jarvist M., Giovannitti, Alexander, and Nelson, Jenny

   Advanced Materials Sep 2022

2021

1. Multipulse Terahertz Spectroscopy Unveils Hot Polaron Photoconductivity Dynamics in Metal-Halide Perovskites

   Zheng, Xijia, Hopper, Thomas R., Gorodetsky, Andrei, Maimaris, Marios, Xu, Weidong, Martin, Bradley A. A., Frost, Jarvist M., and Bakulin, Artem A.

   The Journal of Physical Chemistry Letters Sep 2021
2. Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands

   Guster, Bogdan, Melo, Pedro, Martin, Bradley A. A., Brousseau-Couture, Véronique, Abreu, Joao C., Miglio, Anna, Giantomassi, Matteo, Côté, Michel, Frost, Jarvist M., Verstraete, Matthieu J., and Gonze, Xavier

   Physical Review B Dec 2021
3. Giant Huang–Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells

   Whalley, Lucy D., Gerwen, Puck, Frost, Jarvist M., Kim, Sunghyun, Hood, Samantha N., and Walsh, Aron

   Journal of the American Chemical Society Jun 2021

   Abs

   Improvement in the optoelectronic performance of halide perovskite semiconductors requires the identification and suppression of nonradiative carrier trapping processes. The iodine interstitial has been established as a deep level defect and implicated as an active recombination center. We analyze the quantum mechanics of carrier trapping. Fast and irreversible electron capture by the neutral iodine interstitial is found. The effective Huang–Rhys factor exceeds 300, indicative of the strong electron–phonon coupling that is possible in soft semiconductors. The accepting phonon mode has a frequency of 53 cm–1 and has an associated electron capture coefficient of 1 × 10–10 cm3 s–1. The inverse participation ratio is used to quantify the localization of phonon modes associated with the transition. We infer that suppression of octahedral rotations is an important factor to enhance defect tolerance.

4. Accelerated Hot-Carrier Cooling in MAPbI3 Perovskite by Pressure-Induced Lattice Compression

   Muscarella, Loreta A., Hutter, Eline M., Frost, Jarvist M., Grimaldi, Gianluca G., Versluis, Jan, Bakker, Huib J., and Ehrler, Bruno

   The Journal of Physical Chemistry Letters May 2021

   Abs

   Hot-carrier cooling (HCC) in metal halide perovskites above the Mott transition is significantly slower than in conventional semiconductors. This effect is commonly attributed to a hot-phonon bottleneck, but the influence of the lattice properties on the HCC behavior is poorly understood. Using pressure-dependent transient absorption spectroscopy, we find that at an excitation density below the Mott transition, pressure does not affect the HCC. On the contrary, above the Mott transition, HCC in methylammonium lead iodide is around 2–3 times faster at 0.3 GPa than at ambient pressure. Our electron–phonon coupling calculations reveal ∼2-fold stronger electron–phonon coupling for the inorganic cage mode at 0.3 GPa. However, our experiments reveal that pressure promotes faster HCC only above the Mott transition. Altogether, these findings suggest a change in the nature of excited carriers above the Mott transition threshold, providing insights into the electronic behavior of devices operating at such high charge-carrier densities.

2020

1. Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites

   Yang, Ruo Xi, Skelton, Jonathan M., Silva, Estelina L., Frost, Jarvist M., and Walsh, Aron

   The Journal of Chemical Physics Jan 2020

2019

1. Atomistic insights into the order–disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

   Wallace, Suzanne K., Frost, Jarvist Moore, and Walsh, Aron

   Journal of Materials Chemistry A Jan 2019
2. Dielectric and ferroic properties of metal halide perovskites

   Wilson, Jacob N., Frost, Jarvist M., Wallace, Suzanne K., and Walsh, Aron

   APL Materials Jan 2019
3. Impact of nonparabolic electronic band structure on the optical and transport properties of photovoltaic materials

   Whalley, Lucy D., Frost, Jarvist M., Morgan, Benjamin J., and Walsh, Aron

   Physical Review B Feb 2019
4. Relating Chain Conformation to the Density of States and Charge Transport in Conjugated Polymers: The Role of the β-phase in Poly(9, 9-dioctylfluorene)

   Shi, Xingyuan, Nádaždy, Vojtech, Perevedentsev, Aleksandr, Frost, Jarvist M., Wang, Xuhua, Hauff, Elizabeth, MacKenzie, Roderick C.\hspace0.167emI., and Nelson, Jenny

   Physical Review X May 2019
5. Sparse hierarchical representation learning on molecular graphs

   Bal, Matthias, Triendl, Hagen, Assmann, Mariana, Craig, Michael, Phillips, Lawrence, Frost, Jarvist Moore, Bashir, Usman, Shaker, Noor, and Stojevic, Vid

   May 2019
6. Descriptors for Electron and Hole Charge Carriers in Metal Oxides

   Davies, Daniel W., Savory, Christopher N., Frost, Jarvist M., Scanlon, David O., Morgan, Benjamin J., and Walsh, Aron

   The Journal of Physical Chemistry Letters Dec 2019

2018

1. PolaronMobility.jl: Implementation of the Feynman variational polaron model

   Frost, Jarvist Moore

   Journal of Open Source Software Aug 2018
2. Highly Luminescent Encapsulated Narrow Bandgap Polymers Based on Diketopyrrolopyrrole

   Leventis, Anastasia, Royakkers, Jeroen, Rapidis, Alexandros G, Goodeal, Niall, Corpinot, Merina K, Frost, Jarvist M, Bucar, Dejan-Kresimir, Blunt, Matthew Oliver, Cacialli, Franco, and Bronstein, Hugo

   Journal of the American Chemical Society Aug 2018
3. Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide

   Gold-Parker, Aryeh, Gehring, Peter M., Skelton, Jonathan M., Smith, Ian C., Parshall, Dan, Frost, Jarvist M., Karunadasa, Hemamala I., Walsh, Aron, and Toney, Michael F.

   Proceedings of the National Academy of Sciences Nov 2018
4. Dynamic symmetry breaking and spin splitting in metal halide perovskites

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

   Physical Review B Aug 2018
5. Ultrafast Intraband Spectroscopy of Hot-Carrier Cooling in Lead-Halide Perovskites

   Hopper, Thomas R., Gorodetsky, Andrei, Frost, Jarvist M., Müller, Christian, Lovrincic, Robert, and Bakulin, Artem A.

   ACS Energy Letters Aug 2018
6. Rotational Cation Dynamics in Metal Halide Perovskites: Effect on Phonons and Material Properties

   Gallop, Nathaniel P., Selig, Oleg, Giubertoni, Giulia, Bakker, Huib J., Rezus, Yves L. A., Frost, Jarvist M., Jansen, Thomas L. C., Lovrincic, Robert, and Bakulin, Artem A.

   The Journal of Physical Chemistry Letters Oct 2018
7. Polaron States in Fullerene Adducts Modeled by Coarse-Grained Molecular Dynamics and Tight Binding

   Rice, Beth, Guilbert, Anne A. Y., Frost, Jarvist M., and Nelson, Jenny

   The Journal of Physical Chemistry Letters Nov 2018

2017

1. Organic cation rotation and immobilization in pure and mixed methylammonium lead-halide perovskites

   Selig, Oleg, Sadhanala, Aditya, Müller, Christian, Lovrincic, Robert, Chen, Zhuoying, Rezus, Yves LA, Frost, Jarvist M, Jansen, Thomas LC, and Bakulin, Artem A

   Journal of the American Chemical Society Nov 2017
2. Perspective: Theory and simulation of hybrid halide perovskites

   Whalley, Lucy D, Frost, Jarvist M, Jung, Young-Kwang, and Walsh, Aron

   The Journal of chemical physics Nov 2017
3. Synthesis and Exciton Dynamics of Donor-Orthogonal Acceptor Conjugated Polymers: Reducing the Singlet–Triplet Energy Gap

   Freeman, David ME, Musser, Andrew J, Frost, Jarvist M, Stern, Hannah L, Forster, Alexander K, Fallon, Kealan J, Rapidis, Alexandros G, Cacialli, Franco, McCulloch, Iain, Clarke, Tracey M, and others,

   Journal of the American Chemical Society Nov 2017
4. Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X= F, Cl, Br, I)

   Yang, Ruo Xi, Skelton, Jonathan M, Da Silva, E Lora, Frost, Jarvist M, and Walsh, Aron

   The journal of physical chemistry letters Nov 2017
5. Slow cooling of hot polarons in halide perovskite solar cells

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

   ACS energy letters Nov 2017
6. Emergent properties of an organic semiconductor driven by its molecular chirality

   Yang, Ying, Rice, Beth, Shi, Xingyuan, Brandt, Jochen R, Costa, Rosenildo, Hedley, Gordon J, Smilgies, Detlef-M, Frost, Jarvist M, Samuel, Ifor DW, Otero-De-La-Roza, Alberto, and others,

   ACS nano Nov 2017
7. Calculating polaron mobility in halide perovskites

   Frost, Jarvist Moore

   Physical Review B Nov 2017

2016

1. What is moving in hybrid halide perovskite solar cells?

   Frost, Jarvist M, and Walsh, Aron

   Accounts of chemical research Nov 2016
2. Computational materials design of crystalline solids

   Butler, Keith T, Frost, Jarvist M, Skelton, Jonathan M, Svane, Katrine L, and Walsh, Aron

   Chemical Society Reviews Nov 2016
3. 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
4. Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites

   Leguy, Aurélien M. A., Goñi, Alejandro R., Frost, Jarvist M., Skelton, Jonathan, Brivio, Federico, Rodrı́guez-Martı́nez, Xabier, Weber, Oliver J., Pallipurath, Anuradha, Alonso, M. Isabel, Campoy-Quiles, Mariano, Weller, Mark T., Nelson, Jenny, Walsh, Aron, and Barnes, Piers R. F.

   Physical Chemistry Chemical Physics Sep 2016
5. Molecular Motion and Dynamic Crystal Structures of Hybrid Halide Perovskites

   Frost, Jarvist M, and Walsh, Aron

   Sep 2016
6. Phonon anharmonicity, lifetimes, and thermal transport in CH 3 NH 3 PbI 3 from many-body perturbation theory

   Whalley, Lucy D, Skelton, Jonathan M, Frost, Jarvist M, and Walsh, Aron

   Physical Review B Sep 2016
7. Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite

   Beecher, Alexander N, Semonin, Octavi E, Skelton, Jonathan M, Frost, Jarvist M, Terban, Maxwell W, Zhai, Haowei, Alatas, Ahmet, Owen, Jonathan S, Walsh, Aron, and Billinge, Simon JL

   ACS Energy Letters Sep 2016
8. Computational Screening of All Stoichiometric Inorganic Materials

   Davies, Daniel W, Butler, Keith T, Jackson, Adam J, Morris, Andrew, Frost, Jarvist M, Skelton, Jonathan M, and Walsh, Aron

   Chem Sep 2016
9. A photon ratchet route to high-efficiency hybrid halide perovskite intermediate band solar cells

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

   arXiv preprint arXiv:1611.09786 Sep 2016

2015

1. Band alignment of the hybrid halide perovskites CH 3 NH 3 PbCl 3, CH 3 NH 3 PbBr 3 and CH 3 NH 3 PbI 3

   Butler, Keith T, Frost, Jarvist M, and Walsh, Aron

   Materials Horizons Sep 2015
2. Distinguishing the influence of structural and energetic disorder on electron transport in fullerene multi-adducts

   Steiner, Florian, Foster, Samuel, Losquin, Arthur, Labram, John, Anthopoulos, Thomas D, Frost, Jarvist M, and Nelson, Jenny

   Materials Horizons Sep 2015
3. Models of charge pair generation in organic solar cells

   Few, Sheridan, Frost, Jarvist M, and Nelson, Jenny

   Physical Chemistry Chemical Physics Sep 2015
4. Ferroelectric materials for solar energy conversion: photoferroics revisited

   Butler, Keith T, Frost, Jarvist M, and Walsh, Aron

   Energy & Environmental Science Sep 2015
5. Influence of a nearby substrate on the reorganization energy of hole exchange between dye molecules

   Manke, Fabian, Frost, Jarvist M, Vaissier, Valérie, Nelson, Jenny, and Barnes, Piers RF

   Physical Chemistry Chemical Physics Sep 2015
6. Polaron pair mediated triplet generation in polymer/fullerene blends

   Dimitrov, Stoichko D, Wheeler, Scot, Niedzialek, Dorota, Schroeder, Bob C, Utzat, Hendrik, Frost, Jarvist M, Yao, Jizhong, Gillett, Alexander, Tuladhar, Pabitra S, McCulloch, Iain, and others,

   Nature communications Sep 2015
7. Modular design of SPIRO-OMeTAD analogues as hole transport materials in solar cells

   Murray, Alexander T, Frost, Jarvist M, Hendon, Christopher H, Molloy, Christopher D, Carbery, David R, and Walsh, Aron

   Chemical Communications Sep 2015
8. Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide

   Brivio, Federico, Frost, Jarvist M, Skelton, Jonathan M, Jackson, Adam J, Weber, Oliver J, Weller, Mark T, Goni, Alejandro R, Leguy, Aurélien MA, Barnes, Piers RF, and Walsh, Aron

   Physical Review B Sep 2015
9. The dynamics of methylammonium ions in hybrid organic-inorganic perovskite solar cells

   Leguy, Aurelien MA, Frost, Jarvist Moore, McMahon, Andrew P, Sakai, Victoria Garcia, Kockelmann, W, Law, ChunHung, Li, Xiaoe, Foglia, Fabrizia, Walsh, Aron, O’regan, Brian C, and others,

   Nature communications Sep 2015
10. Ionic transport in hybrid lead iodide perovskite solar cells

    Eames, Christopher, Frost, Jarvist M, Barnes, Piers RF, O’regan, Brian C, Walsh, Aron, and Islam, M Saiful

    Nature communications Sep 2015
11. Cubic perovskite structure of black formamidinium lead iodide, α-[HC (NH2) 2] PbI3, at 298 K

    Weller, Mark T, Weber, Oliver J, Frost, Jarvist M, and Walsh, Aron

    The Journal of Physical Chemistry Letters Sep 2015
12. Role of microstructure in the electron–hole interaction of hybrid lead halide perovskites

    Grancini, Giulia, Kandada, Ajay Ram Srimath, Frost, Jarvist M, Barker, Alex J, De Bastiani, Michele, Gandini, Marina, Marras, Sergio, Lanzani, Guglielmo, Walsh, Aron, and Petrozza, Annamaria

    Nature photonics Sep 2015
13. Real-time observation of organic cation reorientation in methylammonium lead iodide perovskites

    The journal of physical chemistry letters Sep 2015
14. Influence of Intermolecular Interactions on the Reorganization Energy of Charge Transfer between Surface-Attached Dye Molecules

    Vaissier, Valérie, Frost, Jarvist M, Barnes, Piers RF, and Nelson, Jenny

    The Journal of Physical Chemistry C Sep 2015

2014

1. Influence of bridging atom and side chains on the structure and crystallinity of cyclopentadithiophene–benzothiadiazole polymers

   Guilbert, Anne AY, Frost, Jarvist M, Agostinelli, Tiziano, Pires, Ellis, Lilliu, Samuele, Macdonald, J Emyr, and Nelson, Jenny

   Chemistry of Materials Sep 2014
2. Atomistic origins of high-performance in hybrid halide perovskite solar cells

   Frost, Jarvist M, Butler, Keith T, Brivio, Federico, Hendon, Christopher H, Van Schilfgaarde, Mark, and Walsh, Aron

   Nano letters Sep 2014
3. Influence of chemical structure on the charge transfer state spectrum of a polymer: fullerene complex

   Few, Sheridan, Frost, Jarvist M, Kirkpatrick, James, and Nelson, Jenny

   The Journal of Physical Chemistry C Sep 2014
4. Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells

   Frost, Jarvist M, Butler, Keith T, and Walsh, Aron

   Apl Materials Sep 2014
5. Effect of Molecular Fluctuations on Hole Diffusion within Dye Monolayers

   Vaissier, Vale rie, Mosconi, Edoardo, Moia, Davide, Pastore, Mariachiara, Frost, Jarvist M, De Angelis, Filippo, Barnes, Piers RF, and Nelson, Jenny

   Chemistry of Materials Sep 2014
6. Parameter free calculation of the subgap density of states in poly (3-hexylthiophene)

   Frost, Jarvist M, Kirkpatrick, James, Kirchartz, Thomas, and Nelson, Jenny

   Faraday discussions Sep 2014

2013

1. Effect of fluorination on the properties of a donor–acceptor copolymer for use in photovoltaic cells and transistors

   Bronstein, Hugo, Frost, Jarvist M, Hadipour, Afshin, Kim, Youngju, Nielsen, Christian B, Ashraf, Raja Shahid, Rand, Barry P, Watkins, Scott, and McCulloch, Iain

   Chemistry of Materials Sep 2013
2. Novel BODIPY-based conjugated polymers donors for organic photovoltaic applications

   Economopoulos, SP, Chochos, CL, Ioannidou, HA, Neophytou, M, Charilaou, C, Zissimou, GA, Frost, JM, Sachetan, T, Shahid, M, Nelson, J, and others,

   Rsc Advances Sep 2013
3. Controlling microstructure of pentacene derivatives by solution processing: impact of structural anisotropy on optoelectronic properties

   James, David T, Frost, Jarvist M, Wade, Jessica, Nelson, Jenny, and Kim, Ji-Seon

   Acs Nano Sep 2013
4. Isostructural, deeper highest occupied molecular orbital analogues of poly (3-hexylthiophene) for high-open circuit voltage organic solar cells

   Bronstein, Hugo, Hurhangee, Michael, Fregoso, Elisa Collado, Beatrup, Daniel, Soon, Ying W, Huang, Zhenggang, Hadipour, Afshin, Tuladhar, Pabitra S, Rossbauer, Stephan, Sohn, Eun-Ho, and others,

   Chemistry of Materials Sep 2013

2012

2011

1. Soluble fullerene derivatives: The effect of electronic structure on transistor performance and air stability

   Ball, James M, Bouwer, Ricardo KM, Kooistra, Floris B, Frost, Jarvist M, Qi, Yabing, Domingo, Ester Buchaca, Smith, Jeremy, Leeuw, Dago M, Hummelen, Jan C, Nelson, Jenny, and others,

   Journal of Applied Physics Sep 2011

2010

1. A numerical study of mobility in thin films of fullerene derivatives

   MacKenzie, Roderick CI, Frost, Jarvist M, and Nelson, Jenny

   The Journal of chemical physics Sep 2010
2. Energetic disorder in higher fullerene adducts: A quantum chemical and voltammetric study

   Frost, Jarvist Moore, Faist, Mark Anton, and Nelson, Jenny

   Advanced Materials Sep 2010

2009

1. Modeling charge transport in organic photovoltaic materials

   Nelson, Jenny, Kwiatkowski, Joe J, Kirkpatrick, James, and Frost, Jarvist M

   Accounts of chemical research Sep 2009
2. The Effect of Morphology on Electron Field-Effect Mobility in Disordered C60 Thin Films

   Kwiatkowski, Joe J, Frost, Jarvist M, and Nelson, Jenny

   Nano letters Sep 2009

2008

1. Binary organic photovoltaic blends: a simple rationale for optimum compositions

   Müller, Christian, Ferenczi, Toby AM, Campoy-Quiles, Mariano, Frost, Jarvist M, Bradley, Donal DC, Smith, Paul, Stingelin-Stutzmann, Natalie, and Nelson, Jenny

   Advanced Materials Sep 2008
2. Zero-point fluctuations in naphthalene and their effect on charge transport parameters

   Kwiatkowski, Joe J, Frost, Jarvist M, Kirkpatrick, James, and Nelson, Jenny

   The Journal of Physical Chemistry A Sep 2008

2007

1. Predictive study of charge transport in disordered semiconducting polymers

   Athanasopoulos, Stavros, Kirkpatrick, James, Martı́nez, Diego, Frost, Jarvist M, Foden, Clare M, Walker, Alison B, and Nelson, Jenny

   Nano letters Sep 2007

2006

1. Influence of polymer-blend morphology on charge transport and photocurrent generation in donor-acceptor polymer blends

   Frost, Jarvist M, Cheynis, Fabien, Tuladhar, Sachetan M, and Nelson, Jenny

   Nano letters Sep 2006