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Scopus Author ID: 57219712389
ResearcherID: AAB-3374-2021

Keywords

Point Defects, Solid-State Chemistry, Solar Energy, Solar Photovoltaic, Solid-State Chemistry, Crystal Defects,, Theoretical Chemistry, Computational Chemistry, Plane-Wave DFT, Carrier Capture, Non-Radiative Recombination, Defect Tolerance, PV Efficiency

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Employment (1)

Harvard University: Cambridge, US

2024-07 to present | Environmental Fellow (Center for the Environment)
Employment
Source: Self-asserted source
Seán R. Kavanagh

Education and qualifications (2)

Imperial College London & University College London: London, GB

2020-02 to 2024-02 | PhD in Computational Chemistry (Materials & Chemistry)
Education
Source: Self-asserted source
Seán R. Kavanagh

Trinity College Dublin: Dublin, IE

2015-09-01 to 2019-05-31 | Nanoscience, Physics and Chemistry of Advanced Materials (School of Physics & School of Chemistry)
Education
Source: Self-asserted source
Seán R. Kavanagh

Works (50)

Sulfur Vacancies Limit the Open-Circuit Voltage of Sb2S3 Solar Cells

ACS Energy Letters
2025-01-10 | Journal article
DOI: 10.1021/acsenergylett.4c02722
Contributors: Xinwei Wang; Seán R. Kavanagh; Aron Walsh
Source: check_circle
Crossref

Structural and electronic features enabling delocalized charge-carriers in CuSbSe2

Nature Communications
2025-01-02 | Journal article
DOI: 10.1038/s41467-024-55254-2
Contributors: Yuchen Fu; Hugh Lohan; Marcello Righetto; Yi-Teng Huang; Seán R. Kavanagh; Chang-Woo Cho; Szymon J. Zelewski; Young Won Woo; Harry Demetriou; Martyn A. McLachlan et al.
Source: check_circle
Crossref

Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics

2024-10-10 | Preprint
DOI: 10.26434/chemrxiv-2024-91h02
Contributors: Seán R. Kavanagh; Rasmus S. Nielsen; John L. Hansen; Rasmus S. Davidsen; Ole Hansen; Alp E. Samli; Peter C. Vesborg; David O. Scanlon; Aron Walsh
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Defect-Limited Mobility and Defect Thermochemistry in Mixed A-Cation Tin Perovskites: (CH3NH3)1–xCsxSnBr3

ACS Applied Energy Materials
2024-09-23 | Journal article
DOI: 10.1021/acsaem.4c01708
Contributors: Dominic Cudjoe Asebiah; Eve M. Mozur; Alexandra A. Koegel; Adair Nicolson; Seán R. Kavanagh; David O. Scanlon; Obadiah G. Reid; James R. Neilson
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Crossref

Oxygen Dimerization as a Defect-Driven Process in Bulk LiNiO2

ACS Energy Letters
2024-08-09 | Journal article
DOI: 10.1021/acsenergylett.4c01307
Contributors: Alexander G. Squires; Lavan Ganeshkumar; Christopher N. Savory; Seán R. Kavanagh; David O. Scanlon
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Crossref

Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6

Journal of the American Chemical Society
2024-07-03 | Journal article
DOI: 10.1021/jacs.4c01838
Contributors: Wenzhen Dou; Kieran B. Spooner; Seán R. Kavanagh; Miao Zhou; David O. Scanlon
Source: check_circle
Crossref

Machine-learning structural reconstructions for accelerated point defect calculations

npj Computational Materials
2024-06-06 | Journal article
DOI: 10.1038/s41524-024-01303-9
Contributors: Irea Mosquera-Lois; Seán R. Kavanagh; Alex M. Ganose; Aron Walsh
Source: check_circle
Crossref

Oxygen dimerization as a defect-driven process in bulk LiNiO2

2024-05-06 | Preprint
DOI: 10.26434/chemrxiv-2024-lcmkj
Contributors: Alexander G. Squires; Lavan Ganeshkumar; Seán R. Kavanagh; Christopher N. Savory; David O. Scanlon
Source: check_circle
Crossref

doped: Python toolkit for robust and repeatable charged defect supercell calculations

Journal of Open Source Software
2024-04-15 | Journal article
DOI: 10.21105/joss.06433
Contributors: Seán R. Kavanagh; Alexander G. Squires; Adair Nicolson; Irea Mosquera-Lois; Alex M. Ganose; Bonan Zhu; Katarina Brlec; Aron Walsh; David O. Scanlon
Source: check_circle
Crossref

Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped Sb2O5

Chemistry of Materials
2024-03-26 | Journal article
DOI: 10.1021/acs.chemmater.3c03257
Contributors: Ke Li; Joe Willis; Seán R. Kavanagh; David O. Scanlon
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Crossref

PyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principles

Journal of Open Source Software
2024-02-14 | Journal article
DOI: 10.21105/joss.05999
Contributors: Savyasanchi Aggarwal; Seán R. Kavanagh; Young Won Woo; Lucas G. Verga; Alex M. Ganose; Aron Walsh
Source: check_circle
Crossref

easyunfold: A Python package for unfolding electronic band structures

Journal of Open Source Software
2024-01-15 | Journal article
DOI: 10.21105/joss.05974
Contributors: Bonan Zhu; Seán R. Kavanagh; David Scanlon
Source: check_circle
Crossref

Cation disorder dominates the defect chemistry of high-voltage LiMn1.5Ni0.5O4 (LMNO) spinel cathodes

Journal of Materials Chemistry A
2023 | Journal article
DOI: 10.1039/D3TA00532A
Contributors: Jiayi Cen; Bonan Zhu; Seán R. Kavanagh; Alexander G. Squires; David O. Scanlon
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Crossref

Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites

Journal of Materials Chemistry A
2023 | Journal article
DOI: 10.1039/D3TA02429F
Contributors: Adair Nicolson; Seán R. Kavanagh; Christopher N. Savory; Graeme W. Watson; David O. Scanlon
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Imperfections are not 0 K: free energy of point defects in crystals

Chemical Society Reviews
2023 | Journal article
DOI: 10.1039/D3CS00432E
Contributors: Irea Mosquera-Lois; Seán R. Kavanagh; Johan Klarbring; Kasper Tolborg; Aron Walsh
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Crossref

Computational Prediction of an Antimony-based n-type Transparent Conducting Oxide: F-doped Sb2O5

2023-12-22 | Preprint
DOI: 10.26434/chemrxiv-2023-8l7pb
Contributors: Ke Li; Joe Willis; Seán R. Kavanagh; David O. Scanlon
Source: check_circle
Crossref

Mixed-Cation Vacancy-Ordered Perovskites (Cs2Ti1–xSnxX6; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability

The Journal of Physical Chemistry C
2023-11-02 | Journal article
DOI: 10.1021/acs.jpcc.3c05204
Contributors: Shanti M. Liga; Seán R. Kavanagh; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
Source: check_circle
Crossref

Four-electron negative- U vacancy defects in antimony selenide

Physical Review B
2023-10-04 | Journal article
DOI: 10.1103/PhysRevB.108.134102
Contributors: Xinwei Wang; Seán R. Kavanagh; David O. Scanlon; Aron Walsh
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Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation

PRX Energy
2023-10-03 | Journal article
DOI: 10.1103/PRXEnergy.2.043002
Contributors: Yu Kumagai; Seán R. Kavanagh; Issei Suzuki; Takahisa Omata; Aron Walsh; David O. Scanlon; Haruhiko Morito
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Mixed-Cation Vacancy-Ordered Perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br): High Miscibility, Additivity and Tunable Stability

2023-09-22 | Preprint
DOI: 10.26434/chemrxiv-2023-tqvh2-v2
Contributors: Shanti Liga; Seán R. Kavanagh; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
Source: check_circle
Crossref

Mixed titanium/tin vacancy-ordered double perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br)

2023-09-08 | Preprint
DOI: 10.26434/chemrxiv-2023-tqvh2
Contributors: Shanti Liga; Seán R. Kavanagh; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
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Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3

Journal of the American Chemical Society
2023-06-14 | Journal article
DOI: 10.1021/jacs.2c13336
Contributors: Adair Nicolson; Joachim Breternitz; Seán R. Kavanagh; Yvonne Tomm; Kazuki Morita; Alexander G. Squires; Michael Tovar; Aron Walsh; Susan Schorr; David O. Scanlon
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Crossref

Identifying the ground state structures of point defects in solids

npj Computational Materials
2023-02-17 | Journal article
DOI: 10.1038/s41524-023-00973-1
Contributors: Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon
Source: check_circle
Crossref

Band gap opening from displacive instabilities in layered covalent-organic frameworks

Journal of Materials Chemistry A
2022 | Journal article
DOI: 10.1039/D2TA02993F
Contributors: Ju Huang; Matthias J. Golomb; Seán R. Kavanagh; Kasper Tolborg; Alex M. Ganose; Aron Walsh
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Impact of metastable defect structures on carrier recombination in solar cells

Faraday Discussions
2022 | Journal article
DOI: 10.1039/D2FD00043A
Contributors: Seán R. Kavanagh; David O. Scanlon; Aron Walsh; Christoph Freysoldt
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Crossref

Lone pair driven anisotropy in antimony chalcogenide semiconductors

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D1CP05373F
Contributors: Xinwei Wang; Zhenzhu Li; Seán R. Kavanagh; Alex M. Ganose; Aron Walsh
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Crossref

Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (Cs2TiX6)

The Journal of Physical Chemistry Letters
2022-12-01 | Journal article
DOI: 10.1021/acs.jpclett.2c02436
Contributors: Seán R. Kavanagh; Christopher N. Savory; Shanti M. Liga; Gerasimos Konstantatos; Aron Walsh; David O. Scanlon
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Crossref

ShakeNBreak: Navigating the defect configurational landscape

Journal of Open Source Software
2022-12-01 | Journal article
DOI: 10.21105/joss.04817
Contributors: Irea Mosquera-Lois; Seán R. Kavanagh; Aron Walsh; David O. Scanlon
Source: check_circle
Crossref

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

2022-11-03 | Preprint
DOI: 10.26434/chemrxiv-2022-0zg7r-v3
Contributors: Seán R. Kavanagh; Christopher N. Savory; Shanti M. Liga; Gerasimos Konstantatos; Aron Walsh; David O. Scanlon
Source: check_circle
Crossref

Orbital-selective band hybridisation at the charge density wave transition in monolayer TiTe2

npj Quantum Materials
2022-09-27 | Journal article
DOI: 10.1038/s41535-022-00508-9
Contributors: Tommaso Antonelli; Warda Rahim; Matthew D. Watson; Akhil Rajan; Oliver J. Clark; Alisa Danilenko; Kaycee Underwood; Igor Marković; Edgar Abarca-Morales; Seán R. Kavanagh et al.
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Band versus Polaron: Charge Transport in Antimony Chalcogenides

ACS Energy Letters
2022-09-09 | Journal article
DOI: 10.1021/acsenergylett.2c01464
Contributors: Xinwei Wang; Alex M. Ganose; Seán R. Kavanagh; Aron Walsh
Source: check_circle
Crossref

Strong absorption and ultrafast localisation in NaBiS2 nanocrystals with slow charge-carrier recombination

Nature Communications
2022-08-24 | Journal article
DOI: 10.1038/s41467-022-32669-3
Contributors: Yi-Teng Huang; Seán R. Kavanagh; Marcello Righetto; Marin Rusu; Igal Levine; Thomas Unold; Szymon J. Zelewski; Alexander J. Sneyd; Kaiwen Zhang; Linjie Dai et al.
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Crossref

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

2022-08-12 | Preprint
DOI: 10.26434/chemrxiv-2022-0zg7r-v2
Contributors: Seán R. Kavanagh; Christopher N. Savory; Shanti M. Liga; Gerasimos Konstantatos; Aron Walsh; David O. Scanlon
Source: check_circle
Crossref

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

2022-08-08 | Preprint
DOI: 10.26434/chemrxiv-2022-0zg7r
Contributors: Seán R. Kavanagh; Christopher N. Savory; Shanti M. Liga; Gerasimos Konstantatos; Aron Walsh; David O. Scanlon
Source: check_circle
Crossref

Author Correction: Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells

Nature Photonics
2022-05 | Journal article
DOI: 10.1038/s41566-022-00990-4
Contributors: Yongjie Wang; Seán R. Kavanagh; Ignasi Burgués-Ceballos; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
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Crossref

Cation disorder engineering yields AgBiS2 nanocrystals with enhanced optical absorption for efficient ultrathin solar cells

Nature Photonics
2022-03 | Journal article
DOI: 10.1038/s41566-021-00950-4
Contributors: Yongjie Wang; Seán R. Kavanagh; Ignasi Burgués-Ceballos; Aron Walsh; David O. Scanlon; Gerasimos Konstantatos
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Understanding the Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7 for Green Hydrogen Production: Computational Insights

ACS Applied Energy Materials
2022-02-28 | Journal article
DOI: 10.1021/acsaem.1c03534
Contributors: Katarina Brlec; Seán R. Kavanagh; Christopher N. Savory; David O. Scanlon
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Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(ii)/Sn(iv) doping

Chemical Science
2021 | Journal article
DOI: 10.1039/D1SC03775G
Contributors: Chantalle J. Krajewska; Seán R. Kavanagh; Lina Zhang; Dominik J. Kubicki; Krishanu Dey; Krzysztof Gałkowski; Clare P. Grey; Samuel D. Stranks; Aron Walsh; David O. Scanlon et al.
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Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3

Materials Horizons
2021 | Journal article
DOI: 10.1039/D1MH00764E
Contributors: Seán R. Kavanagh; Christopher N. Savory; David O. Scanlon; Aron Walsh
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In search of hidden defects

Matter
2021 | Journal article
DOI: 10.1016/j.matt.2021.06.003
EID:

2-s2.0-85119910233

Part of ISSN: 25902385 25902393
Contributors: Mosquera-Lois, I.; Kavanagh, S.R.
Source: Self-asserted source
Seán R. Kavanagh via Scopus - Elsevier

Lone pair driven anisotropy in antimony chalcogenide semiconductors

arXiv
2021 | Other
EID:

2-s2.0-85116157553

Part of ISSN: 23318422
Contributors: Wang, X.; Li, Z.; Kavanagh, S.R.; Ganose, A.M.; Walsh, A.
Source: Self-asserted source
Seán R. Kavanagh via Scopus - Elsevier

Rapid recombination by cadmium vacancies in CdTe

arXiv
2021 | Other
EID:

2-s2.0-85103282963

Part of ISSN: 23318422
Contributors: Kavanagh, S.R.; Walsh, A.; Scanlon, D.O.
Source: Self-asserted source
Seán R. Kavanagh via Scopus - Elsevier

Corrigendum: Perovskite-inspired materials for photovoltaics and beyond—from design to devices (2021 Nanotechnology 32 132004)

Nanotechnology
2021-09-10 | Journal article
DOI: 10.1088/1361-6528/ac074b
Contributors: Yi-Teng Huang; Seán R Kavanagh; David O Scanlon; Aron Walsh; Robert L Z Hoye
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Perovskite-inspired materials for photovoltaics and beyond—from design to devices

Nanotechnology
2021-03-26 | Journal article
DOI: 10.1088/1361-6528/abcf6d
Contributors: Yi-Teng Huang; Seán R Kavanagh; David O Scanlon; Aron Walsh; Robert L Z Hoye
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Rapid Recombination by Cadmium Vacancies in CdTe

ACS Energy Letters
2021-03-19 | Journal article
DOI: 10.1021/acsenergylett.1c00380
Contributors: Seán R. Kavanagh; Aron Walsh; David O. Scanlon
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Solvent engineered synthesis of layered SnO for high-performance anodes

npj 2D Materials and Applications
2021-03-03 | Journal article
DOI: 10.1038/s41699-021-00208-1
Contributors: Sonia Jaśkaniec; Seán R. Kavanagh; João Coelho; Seán Ryan; Christopher Hobbs; Aron Walsh; David O. Scanlon; Valeria Nicolosi
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Bandgap lowering in mixed alloys of Cs2Ag(SbxBi1−x)Br6 double perovskite thin films

Journal of Materials Chemistry A
2020 | Journal article
DOI: 10.1039/D0TA07145E
Contributors: Zewei Li; Seán R. Kavanagh; Mari Napari; Robert G. Palgrave; Mojtaba Abdi-Jalebi; Zahra Andaji-Garmaroudi; Daniel W. Davies; Mikko Laitinen; Jaakko Julin; Mark A. Isaacs et al.
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Bandgap Lowering in Mixed Alloys of Cs<sub>2</sub>Ag(Sb<sub>x</sub>Bi<sub>1-x</sub>)Br<sub>6</sub> Double Perovskite Thin Films

arXiv
2020 | Other
EID:

2-s2.0-85095382583

Part of ISSN: 23318422
Contributors: Li, Z.; Kavanagh, S.; Napari, M.; Palgrave, R.G.; Abdi-Jalebi, M.; Andaji-Garmaroudi, Z.; Davies, D.W.; Laitinen, M.; Julin, J.; Friend, R.H. et al.
Source: Self-asserted source
Seán R. Kavanagh via Scopus - Elsevier

Perovskite-inspired materials for photovoltaics - From design to devices

arXiv
2020 | Other
EID:

2-s2.0-85095507132

Part of ISSN: 23318422
Contributors: Huang, Y.-T.; Kavanagh, S.R.; Scanlon, D.O.; Walsh, A.; Hoye, R.L.Z.
Source: Self-asserted source
Seán R. Kavanagh via Scopus - Elsevier

Solvent engineered synthesis of layered sno nanoparticles for high-performance anodes

arXiv
2020 | Other
EID:

2-s2.0-85097847417

Part of ISSN: 23318422
Contributors: Jaśkaniec, S.; Kavanagh, S.R.; Coelho, J.; Ryan, S.; Hobbs, C.; Walsh, A.; Scanlon, D.O.; Nicolosi, V.
Source: Self-asserted source
Seán R. Kavanagh via Scopus - Elsevier

Peer review (18 reviews for 8 publications/grants)

Review activity for Computer physics communications. (2)
Review activity for Journal of electroceramics. (1)
Review activity for Journal of electroceramics. (2)
Review activity for Journal of physical chemistry. (1)
Review activity for Journal of the American Chemical Society. (7)
Review activity for Modelling and simulation in materials science and engineering. (1)
Review activity for Nano letters. (1)
Review activity for npj computational materials. (3)
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