211 citations · 1.2k across the 28 of their papers we have counts for
28 papers
Fast and Accurate Equivariant Foundation Models for Atomistic Simulation
Seán R. Kavanagh, Chuin Wei Tan, Menghang Wang +12
Machine-learned interatomic potentials (MLIPs) have emerged as a transformative tool for computational materials science and chemistry, with universal potentials trained on large a…
Carrier Localization in Pnictogen-Based Chalcohalides from Defect-Bound Hot Polarons
Xiaoyu Guo, Junzhi Ye, Cibrán Lopez Alvarez +19
Pnictogen-based solar absorbers have gained prominence as promising nontoxic and stable alternatives to lead-halide perovskites (LHPs), but are severely limited by carrier localiza…
Accelerating point defect simulations using data-driven and machine learning approaches
Arun Mannodi-Kanakkithodi, Menglin Huang, Prashun Gorai +1
Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learn…
When Cubic Is Not Isotropic: Phonon-Exciton Decoupling in CuInSnS Single Crystals
Lara Kim Linke, Yvonne Tomm, Xinyun Liu +9
Atomic-scale disorder can create hidden optical anisotropy even in crystals that are structurally cubic on average. Here, we show that CuInSnS single crystals host locally symm…
Band-Like Transport and Cation Off-Centring in Ag/Bi-Based Solar Absorbers
Yi-Teng Huang, Yixin Wang, Georgia Fields +19
Ag(I)-Bi(III)-based semiconductors have gained substantial attention as nontoxic, stable alternatives to lead-halide perovskites for optoelectronics, but are widely limited by carr…
Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
Cibrán López, Seán R. Kavanagh, Pol Benítez +4
Pnictogen chalcohalides (MChX) have recently emerged as promising nontoxic and environmentally friendly photovoltaic absorbers, combining strong light absorption coefficients with…
Spectroscopic Signatures of Structural Disorder and Electron-Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting
Rasmus S. Nielsen, Axel G. Medaille, Arnau Torrens +7
Selenium is experiencing renewed interest as a elemental semiconductor for a range of optoelectronic and energy applications due to its irresistibly simple composition and favorabl…
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
Cibrán López, Seán R. Kavanagh, Pol Benítez +4
Pnictogen chalcohalides (MChX, M = Bi, Sb; Ch = S, Se; X = I, Br) represent an emerging class of nontoxic photovoltaic absorbers, valued for their favorable synthesis conditions an…
High-performance training and inference for deep equivariant interatomic potentials
Chuin Wei Tan, Marc L. Descoteaux, Mit Kotak +11
Machine learning interatomic potentials, particularly those based on deep equivariant neural networks, have demonstrated state-of-the-art accuracy and computational efficiency in a…
Machine Learning a Phosphor's Excitation Band Position
Nakyung Lee, Małgorzata Sójka, Annie La +5
Creating superior lanthanide-activated inorganic phosphors is pivotal for advancing energy-efficient LED lighting and backlit flat panel displays. The most fundamental property the…
Identifying Split Vacancy Defects with Machine-Learned Foundation Models and Electrostatics
Seán R. Kavanagh
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade…
Sulfur Vacancies Limit the Open-circuit Voltage of Sb2S3 Solar Cells
Xinwei Wang, Seán R. Kavanagh, Aron Walsh
Antimony sulfide (Sb2S3) is a promising candidate as an absorber layer for single-junction solar cells and the top subcell in tandem solar cells. However, the power conversion effi…
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Seán R. Kavanagh, Alexander G. Squires, Adair Nicolson +6
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent diffic…
Upper efficiency limit of Sb2Se3 solar cells
Xinwei Wang, Seán R. Kavanagh, David O. Scanlon +1
Antimony selenide (Sb2Se3) is at the forefront of an emerging class of sustainable photovoltaic materials. Despite notable developments over the past decade, the light-to-electrici…
Machine-learning structural reconstructions for accelerated point defect calculations
Irea Mosquera-Lois, Seán R. Kavanagh, Alex M. Ganose +1
Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most st…
Factors Enabling Delocalized Charge-Carriers in Pnictogen-Based Solar Absorbers: In-depth Investigation into CuSbSe2
Yuchen Fu, Hugh Lohan, Marcello Righetto +14
Inorganic semiconductors based on heavy pnictogen cations (Sb3+ and Bi3+) have gained significant attention as potential nontoxic and stable alternatives to lead-halide perovskites…
Imperfections are not 0 K: free energy of point defects in crystals
Irea Mosquera-Lois, Seán R. Kavanagh, Johan Klarbring +2
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batte…
Four-electron Negative-U Vacancy Defects in Antimony Selenide
Xinwei Wang, Sean R. Kavanagh, David O. Scanlon +1
The phenomenon of negative-U behavior, where a defect traps a second charge carrier more strongly than the first, has been established in many host crystals. Here we report the cas…
Identifying the ground state structures of point defects in solids
Irea Mosquera-Lois, Seán R. Kavanagh, Aron Walsh +1
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard…
Band Versus Polaron: Charge Transport in Antimony Chalcogenides
Xinwei Wang, Alex M. Ganose, Seán R. Kavanagh +1
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) are emerging earth-abundant absorbers for photovoltaic applications. Solar cell performance depends strongly on charge carrier transp…
Band gap opening from displacive instabilities in layered covalent-organic frameworks
Ju Huang, Matthias J. Golomb, Seán R. Kavanagh +3
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extende…
Orbital-selective Band Hybridisation at the Charge Density Wave Transition in Monolayer TiTe
T. Antonelli, W. Rahim, M. D. Watson +12
An anomalous charge density wave (CDW) phase emerges in monolayer 1T-TiTe which is absent for the bulk compound, and whose origin is still poorly understood. Here,…
Impact of metastable defect structures on carrier recombination in solar cells
Seán R. Kavanagh, David O. Scanlon, Aron Walsh +1
The efficiency of a solar cell is often limited by electron-hole recombination mediated by defect states within the band gap of the photovoltaic (PV) semiconductor. The Shockley-Re…
Lone pair driven anisotropy in antimony chalcogenide semiconductors
Xinwei Wang, Zhenzhu Li, Seán R. Kavanagh +2
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) have emerged as promising earth-abundant alternatives among thin-film photovoltaic compounds. A distinguishing feature of these mater…