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2019
3 Citations (Scopus)

Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications

Wahila, M. J., Lebens-Higgins, Z. W., Butler, K. T., Fritsch, D., Treharne, R. E., Palgrave, R. G., Woicik, J. C., Morgan, B. J., Walsh, A. & Piper, L. F. J., 2019 Feb 1, In : APL Materials. 7, 2, 022509.

Research output: Contribution to journalArticle

Zinc oxide
Tin oxides
Optoelectronic devices
Oxide films
Indium
5 Citations (Scopus)

Accumulation of Deep Traps at Grain Boundaries in Halide Perovskites

Park, J. S., Calbo, J., Jung, Y. K., Whalley, L. D. & Walsh, A., 2019 Jun 14, In : ACS Energy Letters. 4, 6, p. 1321-1327 7 p.

Research output: Contribution to journalArticle

Grain boundaries
Defects
Structural relaxation
Iodine
Doping (additives)
1 Citation (Scopus)

Anharmonic lattice relaxation during nonradiative carrier capture

Kim, S., Hood, S. N. & Walsh, A., 2019 Jul 22, In : Physical Review B. 100, 4, 041202.

Research output: Contribution to journalArticle

Point defects
Crystal lattices
electron capture
point defects
Lattice vibrations
3 Citations (Scopus)

Atomistic insights into the order-disorder transition in Cu 2 ZnSnS 4 solar cells from Monte Carlo simulations

Wallace, S. K., Frost, J. M. & Walsh, A., 2019 Jan 1, In : Journal of Materials Chemistry A. 7, 1, p. 312-321 10 p.

Research output: Contribution to journalArticle

Order disorder transitions
Cations
Solar cells
Positive ions
Ions

Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal-organic framework

Souto, M., Calbo, J., Mañas-Valero, S., Walsh, A. & Espallargas, G. M., 2019 Jan 1, In : Beilstein Journal of Nanotechnology. 10, p. 1883-1893 11 p.

Research output: Contribution to journalArticle

Open Access
Fullerenes
fullerenes
Charge transfer
Metals
charge transfer
5 Citations (Scopus)

Charting a course for chemistry

Aspuru-Guzik, A., Baik, M. H., Balasubramanian, S., Banerjee, R., Bart, S., Borduas-Dedekind, N., Chang, S., Chen, P., Corminboeuf, C., Coudert, F. X., Cronin, L., Crudden, C., Cuk, T., Doyle, A. G., Fan, C., Feng, X., Freedman, D., Furukawa, S., Ghosh, S., Glorius, F. & 38 others, Jeffries-El, M., Katsonis, N., Li, A., Linse, S. S., Marchesan, S., Maulide, N., Milo, A., Narayan, A. R. H., Naumov, P., Nevado, C., Nyokong, T., Palacin, R., Reid, M., Robinson, C., Robinson, G., Sarpong, R., Schindler, C., Schlau-Cohen, G. S., Schmidt, T. W., Sessoli, R., Shao-Horn, Y., Sleiman, H., Sutherland, J., Taylor, A., Tezcan, A., Tortosa, M., Walsh, A., Watson, A. J. B., Weckhuysen, B. M., Weiss, E., Wilson, D., Yam, V. W. W., Yang, X., Ying, J. Y., Yoon, T., You, S. L., Zarbin, A. J. G. & Zhang, H., 2019 Apr 1, In : Nature chemistry. 11, 4, p. 286-294 9 p.

Research output: Contribution to journalComment/debate

3 Citations (Scopus)

Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning

Davies, D. W., Butler, K. T. & Walsh, A., 2019 Sep 24, In : Chemistry of Materials. 31, 18, p. 7221-7230 10 p.

Research output: Contribution to journalArticle

Oxides
Learning systems
Screening
Energy gap
Polymorphism
9 Citations (Scopus)

Dielectric and ferroic properties of metal halide perovskites

Wilson, J. N., Frost, J. M., Wallace, S. K. & Walsh, A., 2019 Jan 1, In : APL Materials. 7, 1, 010901.

Research output: Contribution to journalArticle

Metal halides
Polarization
Permittivity
Electrets
Ferroelectricity
3 Citations (Scopus)

Donor and acceptor characteristics of native point defects in GaN

Xie, Z., Sui, Y., Buckeridge, J., Catlow, C. R. A., Keal, T. W., Sherwood, P., Walsh, A., Farrow, M. R., Scanlon, D. O., Woodley, S. M. & Sokol, A. A., 2019 Jun 18, In : Journal of Physics D: Applied Physics. 52, 33, 335104.

Research output: Contribution to journalArticle

Open Access
Point defects
point defects
Defects
defects
Vacancies
6 Citations (Scopus)

Effect of oxygen deficiency on the excited state kinetics of WO3 and implications for photocatalysis

Sachs, M., Park, J. S., Pastor, E., Kafizas, A., Wilson, A. A., Francàs, L., Gul, S., Ling, M., Blackman, C., Yano, J., Walsh, A. & Durrant, J. R., 2019 Jan 1, In : Chemical Science. 10, 22, p. 5667-5677 11 p.

Research output: Contribution to journalArticle

Open Access
Photocatalysis
Excited states
Oxygen vacancies
Oxygen
Oxides
4 Citations (Scopus)

Embrace your defects

Park, J. S. & Walsh, A., 2019 Feb 1, In : Nature Energy. 4, 2, p. 95-96 2 p.

Research output: Contribution to journalArticle

Metal halides
Hole concentration
Perovskite
Solar cells
Semiconductor materials
20 Citations (Scopus)

Enhanced Charge Transport in 2D Perovskites via Fluorination of Organic Cation

Zhang, F., Kim, D. H., Lu, H., Park, J. S., Larson, B. W., Hu, J., Gao, L., Xiao, C., Reid, O. G., Chen, X., Zhao, Q., Ndione, P. F., Berry, J. J., You, W., Walsh, A., Beard, M. C. & Zhu, K., 2019 Apr 10, In : Journal of the American Chemical Society. 141, 14, p. 5972-5979 8 p.

Research output: Contribution to journalArticle

Fluorination
Halogenation
Cations
Charge transfer
Positive ions
1 Citation (Scopus)

Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching

Wallace, S. K., Butler, K. T., Hinuma, Y. & Walsh, A., 2019 Feb 7, In : Journal of Applied Physics. 125, 5, 055703.

Research output: Contribution to journalArticle

absorbers
solar cells
ferroelectricity
electronics
ionization potentials

Heterostructure Engineering of a Reverse Water Gas Shift Photocatalyst

Wang, H., Jia, J., Wang, L., Butler, K., Song, R., Casillas, G., He, L., Kherani, N. P., Perovic, D. D., Jing, L., Walsh, A., Dittmeyer, R. & Ozin, G. A., 2019 Nov 1, In : Advanced Science. 6, 22, 1902170.

Research output: Contribution to journalArticle

Open Access
Water gas shift
Carbon Monoxide
Photocatalysts
Heterojunctions
Nanotubes
1 Citation (Scopus)

Highly Anisotropic Thermal Transport in LiCoO2

Yang, H., Yang, J. Y., Savory, C. N., Skelton, J. M., Morgan, B. J., Scanlon, D. O. & Walsh, A., 2019 Sep 19, In : Journal of Physical Chemistry Letters. 10, 18, p. 5552-5556 5 p.

Research output: Contribution to journalArticle

electric batteries
Thermal conductivity
Cathodes
thermal conductivity
lithium
2 Citations (Scopus)

Identification of Lone-Pair Surface States on Indium Oxide

Davies, D. W., Walsh, A., Mudd, J. J., McConville, C. F., Regoutz, A., Kahk, J. M., Payne, D. J., Dhanak, V. R., Hesp, D., Pussi, K., Lee, T. L., Egdell, R. G. & Zhang, K. H. L., 2019 Jan 24, In : Journal of Physical Chemistry C. 123, 3, p. 1700-1709 10 p.

Research output: Contribution to journalArticle

Surface states
indium oxides
Indium
Oxides
Atoms
8 Citations (Scopus)

Impact of nonparabolic electronic band structure on the optical and transport properties of photovoltaic materials

Whalley, L. D., Frost, J. M., Morgan, B. J. & Walsh, A., 2019 Feb 26, In : Physical Review B. 99, 8, 085207.

Research output: Contribution to journalArticle

Electron transport properties
Band structure
Carrier concentration
Gene Conversion
Optical properties
2 Citations (Scopus)

In situ observation of picosecond polaron self-localisation in α-Fe2O3 photoelectrochemical cells

Pastor, E., Park, J. S., Steier, L., Kim, S., Grätzel, M., Durrant, J. R., Walsh, A. & Bakulin, A. A., 2019 Dec 1, In : Nature communications. 10, 1, 3962.

Research output: Contribution to journalArticle

Open Access
Photoelectrochemical cells
Gene Conversion
hematite
Observation
Equipment and Supplies
4 Citations (Scopus)

Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6

Jung, Y. K., Calbo, J., Park, J. S., Whalley, L. D., Kim, S. & Walsh, A., 2019 Jan 1, In : Journal of Materials Chemistry A. 7, 35, p. 20254-20261 8 p.

Research output: Contribution to journalArticle

Luminescence
Doping (additives)
Perovskite
Light absorption
Defects
37 Citations (Scopus)

Lattice strain causes non-radiative losses in halide perovskites

Jones, T. W., Osherov, A., Alsari, M., Sponseller, M., Duck, B. C., Jung, Y. K., Settens, C., Niroui, F., Brenes, R., Stan, C. V., Li, Y., Abdi-Jalebi, M., Tamura, N., MacDonald, J. E., Burghammer, M., Friend, R. H., Bulović, V., Walsh, A., Wilson, G. J., Lilliu, S. & 1 others, Stranks, S. D., 2019 Feb, In : Energy and Environmental Science. 12, 2, p. 596-606 11 p.

Research output: Contribution to journalArticle

halide
defect
Defects
Semiconductor materials
perovskite
3 Citations (Scopus)

Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour

Jones, C. L., Skelton, J. M., Parker, S. C., Raithby, P. R., Walsh, A., Wilson, C. C. & Thomas, L. H., 2019 Jan 1, In : CrystEngComm. 21, 10, p. 1626-1634 9 p.

Research output: Contribution to journalArticle

Open Access
Proton transfer
Salts
continuums
salts
Color
1 Citation (Scopus)

Lone-pair effect on carrier capture in Cu 2 ZnSnS 4 solar cells

Kim, S., Park, J. S., Hood, S. N. & Walsh, A., 2019 Jan 1, In : Journal of Materials Chemistry A. 7, 6, p. 2686-2693 8 p.

Research output: Contribution to journalArticle

Solar cells
Point defects
Defects
Cations
Positive ions
3 Citations (Scopus)

Low-dimensional formamidinium lead perovskite architectures via controllable solvent intercalation

Shin, M., Kim, J., Jung, Y. K., Ruoko, T. P., Priimagi, A., Walsh, A. & Shin, B., 2019 Jan 1, In : Journal of Materials Chemistry C. 7, 13, p. 3945-3951 7 p.

Research output: Contribution to journalArticle

Quantum yield
Intercalation
Perovskite
Photoluminescence
Excitons
Open Access
open circuit voltage
solar cells
physics
sentences
7 Citations (Scopus)

Redox-active metal-organic frameworks for energy conversion and storage

Calbo, J., Golomb, M. J. & Walsh, A., 2019 Jan 1, In : Journal of Materials Chemistry A. 7, 28, p. 16571-16597 27 p.

Research output: Contribution to journalReview article

Energy conversion
Energy storage
Metals
Charge transfer
Electrocatalysis
1 Citation (Scopus)

Role of Electron-Phonon Coupling in the Thermal Evolution of Bulk Rashba-Like Spin-Split Lead Halide Perovskites Exhibiting Dual-Band Photoluminescence

Steele, J. A., Puech, P., Monserrat, B., Wu, B., Yang, R. X., Kirchartz, T., Yuan, H., Fleury, G., Giovanni, D., Fron, E., Keshavarz, M., Debroye, E., Zhou, G., Sum, T. C., Walsh, A., Hofkens, J. & Roeffaers, M. B. J., 2019 Sep 13, In : ACS Energy Letters. 4, 9, p. 2205-2212 8 p.

Research output: Contribution to journalArticle

Photoluminescence
Lead
Electrons
Linewidth
Temperature
1 Citation (Scopus)

Room Temperature Metallic Conductivity in a Metal-Organic Framework Induced by Oxidation

Clough, A. J., Orchanian, N. M., Skelton, J. M., Neer, A. J., Howard, S. A., Downes, C. A., Piper, L. F. J., Walsh, A., Melot, B. C. & Marinescu, S. C., 2019 Oct 16, In : Journal of the American Chemical Society. 141, 41, p. 16323-16330 8 p.

Research output: Contribution to journalArticle

Metals
Oxidation
Temperature
Electric Conductivity
Cooling
5 Citations (Scopus)

Stability and flexibility of heterometallic formate perovskites with the dimethylammonium cation: Pressure-induced phase transitions

Ptak, M., Svane, K. L., Walsh, A. & Paraguassu, W., 2019 Jan 1, In : Physical Chemistry Chemical Physics. 21, 8, p. 4200-4208 9 p.

Research output: Contribution to journalArticle

formic acid
formates
Dynamic mechanical analysis
perovskites
Cations
42 Citations (Scopus)

The 2019 materials by design roadmap

Alberi, K., Nardelli, M. B., Zakutayev, A., Mitas, L., Curtarolo, S., Jain, A., Fornari, M., Marzari, N., Takeuchi, I., Green, M. L., Kanatzidis, M., Toney, M. F., Butenko, S., Meredig, B., Lany, S., Kattner, U., Davydov, A., Toberer, E. S., Stevanovic, V., Walsh, A. & 14 others, Park, N. G., Aspuru-Guzik, A., Tabor, D. P., Nelson, J., Murphy, J., Setlur, A., Gregoire, J., Li, H., Xiao, R., Ludwig, A., Martin, L. W., Rappe, A. M., Wei, S. H. & Perkins, J., 2019 Jan 2, In : Journal of Physics D: Applied Physics. 52, 1, 013001.

Research output: Contribution to journalReview article

Open Access
energy technology
renewable energy
synthesis
predictions
illuminating
7 Citations (Scopus)

Vacancy-Driven Stabilization of the Cubic Perovskite Polymorph of CsPbI 3

Kye, Y. H., Yu, C. J., Jong, U. G., Ri, K. C., Kim, J. S., Choe, S. H., Hong, S. N., Li, S., Wilson, J. N. & Walsh, A., 2019 Apr 18, In : Journal of Physical Chemistry C. 123, 15, p. 9735-9744 10 p.

Research output: Contribution to journalArticle

Polymorphism
Perovskite
Vacancies
Stabilization
stabilization
2018
7 Citations (Scopus)

Acoustic phonon lifetimes limit thermal transport in methylammonium lead iodide

Gold-Parker, A., Gehring, P. M., Skelton, J. M., Smith, I. C., Parshall, D., Frost, J. M., Karunadasa, H. I., Walsh, A. & Toney, M. F., 2018 Nov 20, In : Proceedings of the National Academy of Sciences of the United States of America. 115, 47, p. 11905-11910 6 p.

Research output: Contribution to journalArticle

Phonons
Iodides
Acoustics
Hot Temperature
Semiconductors
14 Citations (Scopus)

An Unusual Phase Transition Driven by Vibrational Entropy Changes in a Hybrid Organic–Inorganic Perovskite

Wei, W., Li, W., Butler, K. T., Feng, G., Howard, C. J., Carpenter, M. A., Lu, P., Walsh, A. & Cheetham, A. K., 2018 Jul 16, In : Angewandte Chemie - International Edition. 57, 29, p. 8932-8936 5 p.

Research output: Contribution to journalArticle

Perovskite
Entropy
Phase transitions
Lattice vibrations
Physical properties
17 Citations (Scopus)

Breathing-Dependent Redox Activity in a Tetrathiafulvalene-Based Metal-Organic Framework

Souto, M., Romero, J., Calbo, J., Vitórica-Yrezábal, I. J., Zafra, J. L., Casado, J., Ortí, E., Walsh, A. & Mínguez Espallargas, G., 2018 Aug 22, In : Journal of the American Chemical Society. 140, 33, p. 10562-10569 8 p.

Research output: Contribution to journalArticle

Oxidation-Reduction
Respiration
Metals
Electrochemical sensors
Chemical sensors
15 Citations (Scopus)

Computer-aided design of metal chalcohalide semiconductors: From chemical composition to crystal structure

Davies, D. W., Butler, K. T., Skelton, J. M., Xie, C., Oganov, A. R. & Walsh, A., 2018 Jan 1, In : Chemical Science. 9, 4, p. 1022-1030 9 p.

Research output: Contribution to journalArticle

Computer aided design
Crystal structure
Metals
Semiconductor materials
Materials science
24 Citations (Scopus)

Critical Role of Water in Defect Aggregation and Chemical Degradation of Perovskite Solar Cells

Kye, Y. H., Yu, C. J., Jong, U. G., Chen, Y. & Walsh, A., 2018 May 3, In : Journal of Physical Chemistry Letters. 9, 9, p. 2196-2201 6 p.

Research output: Contribution to journalArticle

Vacancies
Agglomeration
solar cells
degradation
Degradation
14 Citations (Scopus)

Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides

Buckeridge, J., Catlow, C. R. A., Farrow, M. R., Logsdail, A. J., Scanlon, D. O., Keal, T. W., Sherwood, P., Woodley, S. M., Sokol, A. A. & Walsh, A., 2018 May 25, In : Physical Review Materials. 2, 5, 054604.

Research output: Contribution to journalArticle

Oxygen vacancies
Oxides
Carrier concentration
conduction
oxides
14 Citations (Scopus)

Dynamic symmetry breaking and spin splitting in metal halide perovskites

McKechnie, S., Frost, J. M., Pashov, D., Azarhoosh, P., Walsh, A. & Van Schilfgaarde, M., 2018 Aug 6, In : Physical Review B. 98, 8, 085108.

Research output: Contribution to journalArticle

Metal halides
metal halides
perovskites
broken symmetry
Physics
23 Citations (Scopus)

Giant electron-phonon coupling and deep conduction band resonance in metal halide double perovskite

Steele, J. A., Puech, P., Keshavarz, M., Yang, R., Banerjee, S., Debroye, E., Kim, C. W., Yuan, H., Heo, N. H., Vanacken, J., Walsh, A., Hofkens, J. & Roeffaers, M. B. J., 2018 Aug 28, In : ACS Nano. 12, 8, p. 8081-8090 10 p.

Research output: Contribution to journalArticle

Metal halides
metal halides
Conduction bands
Perovskite
charge carriers
6 Citations (Scopus)

Heterometallic perovskite-type metal-organic framework with an ammonium cation: Structure, phonons, and optical response of [NH4]Na0.5Cr:XAl0.5- x(HCOO)3 (x = 0, 0.025 and 0.5)

Ptak, M., Stefańska, D., Gagor, A., Svane, K. L., Walsh, A. & Paraguassu, W., 2018 Jan 1, In : Physical Chemistry Chemical Physics. 20, 34, p. 22284-22295 12 p.

Research output: Contribution to journalArticle

Phonons
Ammonium Compounds
Cations
phonons
Metals
4 Citations (Scopus)

Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic-Inorganic Perovskite [CH3NH3]PbBr3

Kieslich, G., Skelton, J. M., Armstrong, J., Wu, Y., Wei, F., Svane, K. L., Walsh, A. & Butler, K. T., 2018 Dec 26, In : Chemistry of Materials. 30, 24, p. 8782-8788 7 p.

Research output: Contribution to journalArticle

Perovskite
Hydrogen bonds
Entropy
Thermodynamics
Phase transitions
20 Citations (Scopus)

Identification of Killer Defects in Kesterite Thin-Film Solar Cells

Kim, S., Park, J. S. & Walsh, A., 2018 Feb 9, In : ACS Energy Letters. 3, 2, p. 496-500 5 p.

Research output: Contribution to journalArticle

Defects
Electrons
Vacancies
Energy gap
Point defects
22 Citations (Scopus)

Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites

Jong, U. G., Yu, C. J., Ri, G. C., McMahon, A. P., Harrison, N. M., Barnes, P. R. F. & Walsh, A., 2018 Jan 1, In : Journal of Materials Chemistry A. 6, 3, p. 1067-1074 8 p.

Research output: Contribution to journalArticle

Intercalation
Hydration
Ions
Decomposition
Water
47 Citations (Scopus)

Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3

Zhang, Y. Y., Chen, S., Xu, P., Xiang, H., Gong, X. G., Walsh, A. & Wei, S. H., 2018 Mar, In : Chinese Physics Letters. 35, 3, 036104.

Research output: Contribution to journalArticle

Open Access
halides
perovskites
solar cells
room temperature
oxygen
238 Citations (Scopus)

Machine learning for molecular and materials science

Butler, K. T., Davies, D. W., Cartwright, H., Isayev, O. & Walsh, A., 2018 Jul 26, In : Nature. 559, 7715, p. 547-555 9 p.

Research output: Contribution to journalReview article

Materials science
Learning systems
Artificial intelligence
Molecules
Direction compound
5 Citations (Scopus)

Materials discovery by chemical analogy: role of oxidation states in structure prediction

Davies, D. W., Butler, K. T., Isayev, O. & Walsh, A., 2018 Jan 1, In : Faraday Discussions. 211, p. 553-568 16 p.

Research output: Contribution to journalArticle

Oxidation
oxidation
predictions
Throughput
Metal halides
1 Citation (Scopus)

Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing

Park, J. S., Kim, S., Hood, S. N. & Walsh, A., 2018 Nov 19, In : Applied Physics Letters. 113, 21, 212103.

Research output: Contribution to journalArticle

open circuit voltage
solar cells
low voltage
conduction bands
density functional theory
8 Citations (Scopus)
Stacking faults
Conduction bands
crystal defects
conduction bands
Semiconductor materials
28 Citations (Scopus)

Oxidation states and ionicity

Walsh, A., Sokol, A. A., Buckeridge, J., Scanlon, D. O. & Catlow, C. R. A., 2018 Nov 1, In : Nature materials. 17, 11, p. 958-964 7 p.

Research output: Contribution to journalArticle

Oxidation
oxidation
Materials science
materials science
Carrier concentration
41 Citations (Scopus)

Point defect engineering in thin-film solar cells

Park, J. S., Kim, S., Xie, Z. & Walsh, A., 2018 Jul 1, In : Nature Reviews Materials. 3, 7, p. 194-210 17 p.

Research output: Contribution to journalReview article

Point defects
Defects
Solar cells
Doping (additives)
Chalcogenides
4 Citations (Scopus)

Prediction of multiband luminescence due to the gallium vacancy-oxygen defect complex in GaN

Xie, Z., Sui, Y., Buckeridge, J., Sokol, A. A., Keal, T. W. & Walsh, A., 2018 Jun 25, In : Applied Physics Letters. 112, 26, 262104.

Research output: Contribution to journalArticle

gallium
luminescence
defects
oxygen
predictions