David O. Scanlon

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All published works

Action	Title	Year	Authors
+	Roadmap on established and emerging photovoltaics for sustainable energy conversion	2024	James C. Blakesley Ruy S. Bonilla Marina Freitag Alex M. Ganose Nicola Gasparini Pascal Kaienburg George Koutsourakis Jonathan D. Major Jenny Nelson Nakita K. Noel
+ PDF Chat	Upper efficiency limit of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif"><mml:mrow><mml:msub><mml:mtext>Sb</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>Se</mml:mtext><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> solar cells	2024	Xinwei Wang Seán R. Kavanagh David O. Scanlon Aron Walsh
+ PDF Chat	doped: Python toolkit for robust and repeatable charged defect supercell calculations	2024	Seán R. Kavanagh Alexander G. Squires Adair Nicolson Irea Mosquera‐Lois Alex M. Ganose Bonan Zhu Katarina Brlec Aron Walsh David O. Scanlon
+ PDF Chat	Upper efficiency limit of Sb2Se3 solar cells	2024	Xinwei Wang Seán R. Kavanagh David O. Scanlon Aron Walsh
+	Factors Enabling Delocalized Charge-Carriers in Pnictogen-Based Solar Absorbers: In-depth Investigation into CuSbSe2	2024	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
+ PDF Chat	Identifying the ground state structures of point defects in solids	2023	Irea Mosquera‐Lois Seán R. Kavanagh Aron Walsh David O. Scanlon
+	Four-electron Negative-U Vacancy Defects in Antimony Selenide	2023	Xinwei Wang Seán R. Kavanagh David O. Scanlon Aron Walsh
+ PDF Chat	Accessible chemical space for metal nitride perovskites	2023	Bastien F. Grosso Daniel W. Davies Bonan Zhu Aron Walsh David O. Scanlon
+	Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion	2023	James C. Blakesley Ruy S. Bonilla Marina Freitag Alex M. Ganose Nicola Gasparini Pascal Kaienburg George Koutsourakis Jonathan D. Major Jenny Nelson Nakita K. Noel
+ PDF Chat	Orbital-selective band hybridisation at the charge density wave transition in monolayer TiTe2	2022	Tommaso Antonelli Warda Rahim Matthew D. Watson Akhil Rajan Oliver J. Clark Alisa Danilenko Kaycee Underwood Igor Marković Edgar Abarca Morales Seán R. Kavanagh
+ PDF Chat	Identifying the ground-state structures of point defects in solids	2022	Irea Mosquera‐Lois Seán R. Kavanagh David O. Scanlon Aron Walsh
+ PDF Chat	Impact of metastable defect structures on carrier recombination in solar cells	2022	Seán R. Kavanagh David O. Scanlon Aron Walsh Christopher Freysoldt
+ PDF Chat	Impact of metastable defect structures on carrier recombination in solar cells	2022	Seán R. Kavanagh David O. Scanlon Aron Walsh Christoph Freysoldt
+	Identifying the ground state structures of point defects in solids	2022	Irea Mosquera‐Lois Seán R. Kavanagh Aron Walsh David O. Scanlon
+ PDF Chat	Accelerating cathode material discovery through <i>ab initio</i> random structure searching	2021	Bonan Zhu Ziheng Lu Chris J. Pickard David O. Scanlon
+ PDF Chat	Rapid recombination by cadmium vacancies in CdTe	2021	Seán R. Kavanagh Aron Walsh David O. Scanlon
+ PDF Chat	<i>Ab initio</i> random structure searching for battery cathode materials	2021	Ziheng Lu Bonan Zhu Benjamin W. B. Shires David O. Scanlon Chris J. Pickard
+ PDF Chat	Rapid Recombination by Cadmium Vacancies in CdTe	2021	Seán R. Kavanagh Aron Walsh David O. Scanlon
+ PDF Chat	Solvent engineered synthesis of layered SnO for high-performance anodes	2021	Sonia Jaśkaniec Seán R. Kavanagh João Coelho Seán Ryan Christopher Hobbs Aron Walsh David O. Scanlon Valeria Nicolosi
+	Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching	2021	Bonan Zhu Ziheng Lu Chris J. Pickard David O. Scanlon
+	Perovskite-inspired materials for photovoltaics and beyond—from design to devices	2020	Yi‐Teng Huang Seán R. Kavanagh David O. Scanlon Aron Walsh Robert L. Z. Hoye
+	Experimental and first-principles spectroscopy of Cu$_2$SrSnS$_4$ and Cu$_2$BaSnS$_4$ photoabsorbers	2020	Andrea Crovetto Zongda Xing Moritz Fischer Rasmus Nielsen Christopher N. Savory Tomas Rindzevicius Nicolas Stenger David O. Scanlon Ib Chorkendorff Peter C. K. Vesborg
+ PDF Chat	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	2020	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
+	Experimental and first-principles spectroscopy of Cu$_2$SrSnS$_4$ and Cu$_2$BaSnS$_4$ photoabsorbers	2020	Andrea Crovetto Zongda Xing Moritz Fischer Rasmus Nielsen Christopher N. Savory Tomas Rindzevicius Nicolas Stenger David O. Scanlon Ib Chorkendorff Peter C. K. Vesborg
+ PDF Chat	Intrinsic point defects and the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>n</mml:mi></mml:math> - and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>p</mml:mi></mml:math> -type dopability of the narrow gap semiconductors GaSb and InSb	2019	John Buckeridge T. D. Veal C. Richard A. Catlow David O. Scanlon
+ PDF Chat	Electronic band structure and optical properties of boron arsenide	2019	John Buckeridge David O. Scanlon
+ PDF Chat	Donor and acceptor characteristics of native point defects in GaN	2019	Zijuan Xie Yu Sui John Buckeridge C. Richard A. Catlow Thomas W. Keal Paul Sherwood Aron Walsh Matthew R. Farrow David O. Scanlon Scott M. Woodley
+ PDF Chat	Role of spin-orbit coupling in the electronic structure of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>Ir</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>	2018	Pranab K. Das Jagoda Sławińska I. Vobornik Jun Fujii Anna Regoutz Juhan Matthias Kahk David O. Scanlon Benjamin J. Morgan Cormac McGuinness Evgeny Plekhanov
+ PDF Chat	Local corrugation and persistent charge density wave in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>ZrTe</mml:mi><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math> with Ni intercalation	2018	Alex M. Ganose Liam Gannon F. Fabrizi Hariott Nowell Sarah A. Barnett Hechang Lei Xiangde Zhu C. Petrović David O. Scanlon Moritz Hoesch
+ PDF Chat	Narrow-band anisotropic electronic structure of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>ReS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>	2017	Deepnarayan Biswas Alex M. Ganose Rikizo Yano J. M. Riley L. Bawden Oliver J. Clark Jiagui Feng L. J. Collins‐McIntyre Muhammad T. Sajjad W. Meevasana
+	The role of spin-orbit coupling in the electronic structure of large spin Hall material IrO$_2$	2017	Pranab K. Das Jagoda Sławińska I. Vobornik Jun Fujii Anna Regoutz Juhan Matthias Kahk David O. Scanlon Benjamin J. Morgan Cormac McGuinness Evegeny Plekhanov
+	Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity	2017	Aron Walsh Alexey A. Sokol John Buckeridge David O. Scanlon C. Richard A. Catlow
+ PDF Chat	Antiferromagnetism at<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>T</mml:mi><mml:mo>></mml:mo><mml:mn>500</mml:mn><mml:mspace width="0.16em" /><mml:mi mathvariant="normal">K</mml:mi></mml:mrow></mml:math>in the layered hexagonal ruthenate<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>SrR</mml:mi><mml:msub><mml:mi mathvariant="normal">u</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>6</mml…	2015	Craig I. Hiley David O. Scanlon Alexey A. Sokol Scott M. Woodley Alex M. Ganose Soraya Sangiao J. M. De Teresa Pascal Manuel D. D. Khalyavin Marc Walker
+ PDF Chat	Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals	2015	John Buckeridge C. Richard A. Catlow David O. Scanlon Thomas W. Keal Paul Sherwood M. Miskufova Aron Walsh Scott M. Woodley Alexey A. Sokol
+ PDF Chat	Self‐Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites	2014	Aron Walsh David O. Scanlon Shiyou Chen Xiu Gong Su‐Huai Wei
+ PDF Chat	Self‐Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites	2014	Aron Walsh David O. Scanlon Shiyou Chen Xiu Gong Su‐Huai Wei
+ PDF Chat	Controlling Bulk Conductivity in Topological Insulators: Key Role of Anti‐Site Defects	2012	David O. Scanlon P. D. C. King R. P. Singh A. de la Torre S. McKeown Walker G. Balakrishnan F. Baumberger C. Richard A. Catlow

Common Coauthors

Coauthor	Papers Together
Aron Walsh	23
Seán R. Kavanagh	16
Alex M. Ganose	6
C. Richard A. Catlow	5
John Buckeridge	5
Robert L. Z. Hoye	5
Bonan Zhu	5
Alexey A. Sokol	4
Irea Mosquera‐Lois	4
Xinwei Wang	3
Chris J. Pickard	3
Ziheng Lu	3
P. D. C. King	3
Richard H. Friend	3
Scott M. Woodley	3
Cormac McGuinness	2
David J. Payne	2
Alexander J. Gillett	2
Iain McCulloch	2
Thomas W. Keal	2
Benedict Winchester	2
Craig Underwood	2
Jenny Nelson	2
M. Kauer	2
John M. Walls	2
N. J. Mason	2
G. Panaccione	2
David G. Lidzey	2
Peter J. Skabara	2
Moritz Riede	2
Zongda Xing	2
Nakita K. Noel	2
Louise C. Hirst	2
Andrea Crovetto	2
Martin Heeney	2
Jun Fujii	2
Arthur D. Hendsbee	2
Michael B. Johnston	2
Tracey M. Clarke	2
Elizabeth A. Gibson	2
Marina R. Filip	2
Lucy D. Whalley	2
Jae Sung Yun	2
K. D. G. Imalka Jayawardena	2
Marina Freitag	2
Anna Regoutz	2
Oliver J. Clark	2
Trystan Watson	2
Jonathan D. Major	2
Ruei‐San Chen	2

Commonly Cited References

Action	Title	Year	Authors	# of times referenced
+ PDF Chat	Projector augmented-wave method	1994	Peter E. Blöchl	10
+ PDF Chat	Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces	2008	John P. Perdew Adrienn Ruzsinszky Gábor I. Csonka Oleg A. Vydrov Gustavo E. Scuseria Lucian A. Constantin Xiaolan Zhou Kieron Burke	10
+ PDF Chat	High-Pressure Phases of Silane	2006	Chris J. Pickard R. J. Needs	6
+ PDF Chat	Anharmonic lattice relaxation during nonradiative carrier capture	2019	Sunghyun Kim Samantha N. Hood Aron Walsh	5
+ PDF Chat	First-principles theory of nonradiative carrier capture via multiphonon emission	2014	Audrius Alkauskas Qimin Yan Chris G. Van de Walle	5
+ PDF Chat	Lone pair driven anisotropy in antimony chalcogenide semiconductors	2022	Xinwei Wang Zhenzhu Li Seán R. Kavanagh Alex M. Ganose Aron Walsh	4
+	Nonrad: Computing nonradiative capture coefficients from first principles	2021	Mark E. Turiansky Audrius Alkauskas Manuel Engel Georg Kresse Darshana Wickramaratne Jimmy‐Xuan Shen Cyrus E. Dreyer Chris G. Van de Walle	4
+ PDF Chat	Upper limit to the photovoltaic efficiency of imperfect crystals from first principles	2020	Sunghyun Kim J.A. Marquez Thomas Unold Aron Walsh	4
+	First principles phonon calculations in materials science	2015	Atsushi Togo Isao Tanaka	4
+ PDF Chat	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	2020	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	4
+ PDF Chat	Impact of metastable defect structures on carrier recombination in solar cells	2022	Seán R. Kavanagh David O. Scanlon Aron Walsh Christoph Freysoldt	4
+ PDF Chat	Rapid Recombination by Cadmium Vacancies in CdTe	2021	Seán R. Kavanagh Aron Walsh David O. Scanlon	4
+ PDF Chat	Electrostatics-based finite-size corrections for first-principles point defect calculations	2014	Yu Kumagai Fumiyasu Oba	4
+ PDF Chat	Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors	2016	Audrius Alkauskas Cyrus E. Dreyer John L. Lyons Chris G. Van de Walle	4
+ PDF Chat	<i>Ab initio</i>random structure searching	2011	Chris J. Pickard R. J. Needs	4
+ PDF Chat	AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance	2020	Sebastiaan P. Huber Spyros Zoupanos Martin Uhrin Leopold Talirz Leonid Kahle Rico Häuselmann Dominik Gresch Tiziano Müller Aliaksandr V. Yakutovich Casper Welzel Andersen	3
+ PDF Chat	Identifying the ground state structures of point defects in solids	2023	Irea Mosquera‐Lois Seán R. Kavanagh Aron Walsh David O. Scanlon	3
+ PDF Chat	A computational framework for automation of point defect calculations	2017	Anuj Goyal Prashun Gorai Haowei Peng Stephan Lany Vladan Stevanović	3
+ PDF Chat	Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers	2014	Federico Brivio Keith T. Butler Aron Walsh Mark van Schilfgaarde	3
+ PDF Chat	Band versus Polaron: Charge Transport in Antimony Chalcogenides	2022	Xinwei Wang Alex M. Ganose Seán R. Kavanagh Aron Walsh	2
+ PDF Chat	DASP: Defect and Dopant ab-initio Simulation Package	2022	Menglin Huang Zhengneng Zheng Zhenxing Dai Xinjing Guo Shan‐Shan Wang Lilai Jiang Jinchen Wei Shiyou Chen	2
+ PDF Chat	Characterisation of negative-<i>U</i>defects in semiconductors	2020	J. Coutinho В. П. Маркевич А. R. Peaker	2
+	Defect identification based on first-principles calculations for deep level transient spectroscopy	2018	Darshana Wickramaratne Cyrus E. Dreyer Bartomeu Monserrat Jimmy‐Xuan Shen John L. Lyons Audrius Alkauskas Chris G. Van de Walle	2
+ PDF Chat	Evaluation of van der Waals density functionals for layered materials	2018	Sherif Abdulkader Tawfik Tim Gould Catherine Stampfl Michael J. Ford	2
+	Perovskite-inspired materials for photovoltaics and beyond—from design to devices	2020	Yi‐Teng Huang Seán R. Kavanagh David O. Scanlon Aron Walsh Robert L. Z. Hoye	2
+ PDF Chat	Electronic Chemical Potentials of Porous Metal–Organic Frameworks	2014	Keith T. Butler Christopher H. Hendon Aron Walsh	2
+ PDF Chat	<i>Ab initio</i> random structure searching for battery cathode materials	2021	Ziheng Lu Bonan Zhu Benjamin W. B. Shires David O. Scanlon Chris J. Pickard	2
+ PDF Chat	Lone-pair effect on carrier capture in Cu<sub>2</sub>ZnSnS<sub>4</sub>solar cells	2019	Sunghyun Kim Ji‐Sang Park Samantha N. Hood Aron Walsh	2
+ PDF Chat	Impact of Small Phonon Energies on the Charge-Carrier Lifetimes in Metal-Halide Perovskites	2018	Thomas Kirchartz Tom Markvart Uwe Rau David A. Egger	2
+ PDF Chat	On the Dopability of Semiconductors and Governing Material Properties	2020	Anuj Goyal Prashun Gorai Shashwat Anand Eric S. Toberer G. Jeffrey Snyder Vladan Stevanović	2
+ PDF Chat	CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations	2018	Mit H. Naik Manish Jain	2
+	PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators	2018	Danny Broberg Bharat Medasani Nils Zimmermann Guodong Yu Andrew Canning Maciej Harańczyk Mark Asta Geoffroy Hautier	2
+ PDF Chat	Data-Driven Learning of Total and Local Energies in Elemental Boron	2018	Volker L. Deringer Chris J. Pickard Gábor Cśanyi	2
+	Generative Adversarial Networks for Crystal Structure Prediction	2020	Sungwon Kim Juhwan Noh Geun Ho Gu Alán Aspuru‐Guzik Yousung Jung	2
+ PDF Chat	Large Tunable Rashba Spin Splitting of a Two-Dimensional Electron Gas in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>Bi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Se</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>	2011	P. D. C. King Richard C. Hatch Marco Bianchi Ruslan Ovsyannikov C. Lupulescu G. Landolt Bartosz Slomski J. H. Dil Dandan Guan Jianli Mi	2
+ PDF Chat	Van der Waals density functionals applied to solids	2011	Jiří Klimeš David R. Bowler Angelos Michaelides	2
+ PDF Chat	Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals	2016	George Volonakis Marina R. Filip Amir A. Haghighirad Nobuya Sakai Bernard Wenger Henry J. Snaith Feliciano Giustino	2
+ PDF Chat	AFLOW: An automatic framework for high-throughput materials discovery	2012	Stefano Curtarolo Wahyu Setyawan Gus L. W. Hart Michal Jahnátek Roman V. Chepulskii Richard H. Taylor Shidong Wang Junkai Xue Kesong Yang Ohad Levy	2
+ PDF Chat	Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells	2014	Jarvist M. Frost Keith T. Butler Aron Walsh	2
+	Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells	2014	Jarvist M. Frost Keith T. Butler Federico Brivio Christopher H. Hendon Mark van Schilfgaarde Aron Walsh	2
+ PDF Chat	CALYPSO: A method for crystal structure prediction	2012	Yanchao Wang Jian Lv Li Zhu Yanming Ma	2
+	Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity	2017	Aron Walsh Alexey A. Sokol John Buckeridge David O. Scanlon C. Richard A. Catlow	2
+ PDF Chat	Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles	2013	Federico Brivio Alison Walker Aron Walsh	2
+ PDF Chat	Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides	2015	Dong‐Hwa Seo Alexander Urban Gerbrand Ceder	2
+ PDF Chat	Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit	2009	Axel van de Walle	2
+ PDF Chat	Perovskite-perovskite tandem photovoltaics with optimized band gaps	2016	Giles E. Eperon Tomas Leijtens Kevin A. Bush Rohit Prasanna Thomas Green Jacob Tse‐Wei Wang David P. McMeekin George Volonakis Rebecca L. Milot Richard May	2
+	Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows	2020	Martin Uhrin Sebastiaan P. Huber Ju‐Song Yu Nicola Marzari Giovanni Pizzi	2
+ PDF Chat	Giant Kohn Anomaly and the Phase Transition in Charge Density Wave<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>ZrTe</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>	2009	Moritz Hoesch Alexey Bosak D. Chernyshov H. Berger M. Krisch	1
+ PDF Chat	Novel<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>J</mml:mi><mml:mi>eff</mml:mi></mml:msub><mml:mo>=</mml:mo><mml:mn>1</mml:mn><mml:mo>/</mml:mo><mml:mn>2</mml:mn></mml:math>Mott State Induced by Relativistic Spin-Orbit Coupling in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>Sr</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>IrO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>	2008	Beom Joon Kim Hosub Jin S. J. Moon J.-Y. Kim B.-G. Park C. S. Leem Jaejun Yu T. W. Noh Changsoo Kim S.-J. Oh	1
+ PDF Chat	Comparative study of<i>ab initio</i>nonradiative recombination rate calculations under different formalisms	2015	Lin Shi Ke Xu Lin‐Wang Wang	1