Publications
79 results found
Vaissier V, Mosconi E, Moia D, et al., 2014, Effect of Molecular Fluctuations on Hole Diffusion within Dye Monolayers, CHEMISTRY OF MATERIALS, Vol: 26, Pages: 4731-4740, ISSN: 0897-4756
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- Citations: 21
Frost JM, Butler KT, Walsh A, 2014, Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells, APL Materials, Vol: 2, ISSN: 2166-532X
We report a model describing the molecular orientation disorder in CH3NH3PbI3, solving a classical Hamiltonian parametrised with electronic structure calculations, with the nature of the motions informed by ab initio molecular dynamics. We investigate the temperature and static electric field dependence of the equilibrium ferroelectric (molecular) domain structure and resulting polarisability. A rich domain structure of twinned molecular dipoles is observed, strongly varying as a function of temperature and applied electric field. We propose that the internal electrical fields associated with microscopic polarisation domains contribute to hysteretic anomalies in the current-voltage response of hybrid organic-inorganic perovskite solar cells due to variations in electron-hole recombination in the bulk.
Frost JM, Butler KT, Brivio F, et al., 2014, Atomistic origins of high-performance in hybrid halide perovskite solar cells, Nano Letters, Vol: 14, Pages: 2584-2590, ISSN: 1530-6984
The performance of organometallic perovskite solar cells has rapidly surpassed that of both conventional dye-sensitized and organic photovoltaics. High-power conversion efficiency can be realized in both mesoporous and thin-film device architectures. We address the origin of this success in the context of the materials chemistry and physics of the bulk perovskite as described by electronic structure calculations. In addition to the basic optoelectronic properties essential for an efficient photovoltaic device (spectrally suitable band gap, high optical absorption, low carrier effective masses), the materials are structurally and compositionally flexible. As we show, hybrid perovskites exhibit spontaneous electric polarization; we also suggest ways in which this can be tuned through judicious choice of the organic cation. The presence of ferroelectric domains will result in internal junctions that may aid separation of photoexcited electron and hole pairs, and reduction of recombination through segregation of charge carriers. The combination of high dielectric constant and low effective mass promotes both Wannier-Mott exciton separation and effective ionization of donor and acceptor defects. The photoferroic effect could be exploited in nanostructured films to generate a higher open circuit voltage and may contribute to the current–voltage hysteresis observed in perovskite solar cells.
Few S, Frost JM, Kirkpatrick J, et al., 2014, Influence of Chemical Structure on the Charge Transfer State Spectrum of a Polymer:Fullerene Complex, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 118, Pages: 8253-8261, ISSN: 1932-7447
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- Citations: 60
Guilbert AAY, Frost JM, Agostinelli T, et al., 2014, Influence of Bridging Atom and Side Chains on the Structure and Crystallinity of Cyclopentadithiophene-Benzothiadiazole Polymers, CHEMISTRY OF MATERIALS, Vol: 26, Pages: 1226-1233, ISSN: 0897-4756
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- Citations: 46
Frost JM, Kirkpatrick J, Kirchartz T, et al., 2014, Parameter free calculation of the subgap density of states in poly(3-hexylthiophene), FARADAY DISCUSSIONS, Vol: 174, Pages: 255-266, ISSN: 1359-6640
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- Citations: 28
Bronstein H, Hurhangee M, Fregoso EC, et al., 2013, Isostructural, Deeper Highest Occupied Molecular Orbital Analogues of Poly(3-hexylthiophene) for High-Open Circuit Voltage Organic Solar Cells, CHEMISTRY OF MATERIALS, Vol: 25, Pages: 4239-4249, ISSN: 0897-4756
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- Citations: 53
James DT, Frost JM, Wade J, et al., 2013, Controlling Microstructure of Pentacene Derivatives by Solution Processing: Impact of Structural Anisotropy on Optoelectronic Properties, ACS NANO, Vol: 7, Pages: 7983-7991, ISSN: 1936-0851
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- Citations: 84
Bronstein H, Frost JM, Hadipour A, et al., 2013, Effect of Fluorination on the Properties of a Donor-Acceptor Copolymer for Use in Photovoltaic Cells and Transistors, CHEMISTRY OF MATERIALS, Vol: 25, Pages: 277-285, ISSN: 0897-4756
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- Citations: 205
Economopoulos SP, Chochos CL, Ioannidou HA, et al., 2013, Novel BODIPY-based conjugated polymers donors for organic photovoltaic applications, RSC ADVANCES, Vol: 3, Pages: 10221-10229, ISSN: 2046-2069
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- Citations: 29
Ball JM, Bouwer RKM, Kooistra FB, et al., 2011, Soluble fullerene derivatives: The effect of electronic structure on transistor performance and air stability, Journal of Applied Physics, Vol: 110, Pages: 014506-014506
Frost JM, Faist MA, Nelson J, 2010, Energetic disorder in higher fullerene adducts: A quantum chemical and voltammetric study, Advanced Materials, Vol: 22, Pages: 4881-4884
MacKenzie RCI, Frost JM, Nelson J, 2010, A numerical study of mobility in thin films of fullerene derivatives, The Journal of chemical physics, Vol: 132, Pages: 064904-064904
Nelson J, Kwiatkowski JJ, Kirkpatrick J, et al., 2009, Modeling charge transport in organic photovoltaic materials, Accounts of chemical research, Vol: 42, Pages: 1768-1778
Kwiatkowski JJ, Frost JM, Nelson J, 2009, The Effect of Morphology on Electron Field-Effect Mobility in Disordered C60 Thin Films, Nano letters, Vol: 9, Pages: 1085-1090
Kwiatkowski JJ, Frost JM, Kirkpatrick J, et al., 2008, Zero-point fluctuations in naphthalene and their effect on charge transport parameters, The Journal of Physical Chemistry A, Vol: 112, Pages: 9113-9117
Müller C, Ferenczi TAM, Campoy-Quiles M, et al., 2008, Binary organic photovoltaic blends: a simple rationale for optimum compositions, Advanced Materials, Vol: 20, Pages: 3510-3515
Athanasopoulos S, Kirkpatrick J, Martínez D, et al., 2007, Predictive study of charge transport in disordered semiconducting polymers, Nano letters, Vol: 7, Pages: 1785-1788
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