Lone pair driven anisotropy in antimony chalcogenide semiconductors
Wang, Xinwei, Li, Zhenzhu, Kavanagh, Seán R, Ganose, Alex M, Walsh, Aron
Published in Physical chemistry chemical physics : PCCP (23.03.2022)
Published in Physical chemistry chemical physics : PCCP (23.03.2022)
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Journal Article
Imperfections are not 0 K: free energy of point defects in crystals
Mosquera-Lois, Irea, Kavanagh, Sen R, Klarbring, Johan, Tolborg, Kasper, Walsh, Aron
Published in Chemical Society reviews (29.08.2023)
Published in Chemical Society reviews (29.08.2023)
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Journal Article
Impact of metastable defect structures on carrier recombination in solar cells
Kavanagh, Seán R, Scanlon, David O, Walsh, Aron, Freysoldt, Christoph
Published in Faraday discussions (28.10.2022)
Published in Faraday discussions (28.10.2022)
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Journal Article
Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3
Nicolson, Adair, Breternitz, Joachim, Kavanagh, Seán R., Tomm, Yvonne, Morita, Kazuki, Squires, Alexander G., Tovar, Michael, Walsh, Aron, Schorr, Susan, Scanlon, David O.
Published in Journal of the American Chemical Society (14.06.2023)
Published in Journal of the American Chemical Society (14.06.2023)
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Journal Article
Mixed-Cation Vacancy-Ordered Perovskites (Cs2Ti1–x Sn x X6; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability
Liga, Shanti M., Kavanagh, Seán R., Walsh, Aron, Scanlon, David O., Konstantatos, Gerasimos
Published in Journal of physical chemistry. C (02.11.2023)
Published in Journal of physical chemistry. C (02.11.2023)
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Journal Article
Identifying the ground state structures of point defects in solids
Mosquera-Lois, Irea, Kavanagh, Seán R., Walsh, Aron, Scanlon, David O.
Published in npj computational materials (17.02.2023)
Published in npj computational materials (17.02.2023)
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Journal Article
Computational Prediction of an Antimony-Based n‑Type Transparent Conducting Oxide: F‑Doped Sb2O5
Li, Ke, Willis, Joe, Kavanagh, Seán R., Scanlon, David O.
Published in Chemistry of materials (26.03.2024)
Published in Chemistry of materials (26.03.2024)
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Journal Article
Cation disorder dominates the defect chemistry of high-voltage LiMn1.5Ni0.5O4 (LMNO) spinel cathodes
Cen, Jiayi, Zhu, Bonan, Kavanagh, Seán R, Squires, Alexander G, Scanlon, David O
Published in Journal of materials chemistry. A, Materials for energy and sustainability (27.06.2023)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (27.06.2023)
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Journal Article
Li‐Site Defects Induce Formation of Li‐Rich Impurity Phases: Implications for Charge Distribution and Performance of LiNi0.5−xMxMn1.5O4 Cathodes (M = Fe and Mg; x = 0.05–0.2)
Murdock, Beth E., Cen, Jiayi, Squires, Alexander G., Kavanagh, Seán R., Scanlon, David O., Zhang, Li, Tapia‐Ruiz, Nuria
Published in Advanced materials (Weinheim) (01.08.2024)
Published in Advanced materials (Weinheim) (01.08.2024)
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Journal Article
Band versus Polaron: Charge Transport in Antimony Chalcogenides
Wang, Xinwei, Ganose, Alex M., Kavanagh, Seán R., Walsh, Aron
Published in ACS energy letters (09.09.2022)
Published in ACS energy letters (09.09.2022)
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Journal Article
Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites
Nicolson, Adair, Kavanagh, Seán R, Savory, Christopher N, Watson, Graeme W, Scanlon, David O
Published in Journal of materials chemistry. A, Materials for energy and sustainability (11.07.2023)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (11.07.2023)
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Journal Article
Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(ii)/Sn(iv) doping
Krajewska, Chantalle J, Kavanagh, Seán R, Zhang, Lina, Kubicki, Dominik J, Dey, Krishanu, Gałkowski, Krzysztof, Grey, Clare P, Stranks, Samuel D, Walsh, Aron, Scanlon, David O, Palgrave, Robert G
Published in Chemical science (Cambridge) (17.11.2021)
Published in Chemical science (Cambridge) (17.11.2021)
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Journal Article
Band gap opening from displacive instabilities in layered covalent-organic frameworks
Huang, Ju, Golomb, Matthias J, Kavanagh, Seán R, Tolborg, Kasper, Ganose, Alex M, Walsh, Aron
Published in Journal of materials chemistry. A, Materials for energy and sustainability (28.06.2022)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (28.06.2022)
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Journal Article
Machine-learning structural reconstructions for accelerated point defect calculations
Mosquera-Lois, Irea, Kavanagh, Seán R., Ganose, Alex M., Walsh, Aron
Published in npj computational materials (06.06.2024)
Published in npj computational materials (06.06.2024)
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Journal Article
Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3
Kavanagh, Seán R, Savory, Christopher N, Scanlon, David O, Walsh, Aron
Published in Materials horizons (04.10.2021)
Published in Materials horizons (04.10.2021)
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Journal Article
Oxygen Dimerization as a Defect-Driven Process in Bulk LiNiO2
Squires, Alexander G., Ganeshkumar, Lavan, Savory, Christopher N., Kavanagh, Seán R., Scanlon, David O.
Published in ACS energy letters (09.08.2024)
Published in ACS energy letters (09.08.2024)
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Journal Article