David O. Scanlon
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View article: Disorder-driven fast Na+ transport: From crystalline to amorphous networks in the mixed-anion NaTaOxCl6−2x oxychlorides
Disorder-driven fast Na+ transport: From crystalline to amorphous networks in the mixed-anion NaTaOxCl6−2x oxychlorides Open
Solid electrolytes are central to enabling safe, high-energy solid-state sodium batteries. While oxyhalide type conductors have rapidly advanced lithium-based systems, their sodium analogues remain less understood and underdeveloped. This …
View article: Direct Joule-Heated Non-Equilibrium Synthesis Enables High Performing Thermoelectrics
Direct Joule-Heated Non-Equilibrium Synthesis Enables High Performing Thermoelectrics Open
High-throughput synthesis of bulk inorganic materials is crucial for accelerating functional materials discovery but is hindered by slow, energy-intensive solid-state methods. We introduce Direct Joule-Heated Synthesis (DJS), a rapid, sing…
View article: Computational prediction of Y-doped Cd2Sb2O7 as a competitive Sb-based n-type Transparent Conducting Oxide
Computational prediction of Y-doped Cd2Sb2O7 as a competitive Sb-based n-type Transparent Conducting Oxide Open
Transparent conducting oxides (TCOs) with diverse band alignments are essential for next-generation optoelec- tronic devices, where precise energy level matching and carrier type control are critical for efficient performance. In this work…
View article: Establishing Doping Limits for ZnGa2O4 for Ultra Wide Bandgap Semiconductor Applications
Establishing Doping Limits for ZnGa2O4 for Ultra Wide Bandgap Semiconductor Applications Open
ZnGa2O4 is an ultra-wide bandgap oxide with promising applications as a transparent conductor and deep-UV electronic material. Despite this, its transport and doping limits remain poorly defined. Here, we present a comprehensive computatio…
View article: Guidelines for robust and reproducible point defect simulations in crystals
Guidelines for robust and reproducible point defect simulations in crystals Open
Many physical properties of functional materials are governed by their impurities rather than their bulk characteristics. Defects in crystals can activate electronic and ionic conductivity, create active centres for catalysis, or store inf…
View article: Machine-Learning-Assisted Discovery of Cr<sup>3+</sup>-Based Near-Infrared Phosphors
Machine-Learning-Assisted Discovery of Cr<sup>3+</sup>-Based Near-Infrared Phosphors Open
Cr3+-substituted inorganic phosphors exhibit three distinct near-infrared (NIR) photoluminescence emission peak shapes that typically fall between 650 and 950 nm. The exact position and shape are governed by the (weak, intermedi…
View article: Progress and Challenges in Li <i>M</i> OCl <sub>4</sub> and Na <i>M</i> OCl <sub>4</sub> ( <i>M</i> = Nb, Ta) Oxyhalide Solid Electrolytes for Solid‐State Batteries
Progress and Challenges in Li <i>M</i> OCl <sub>4</sub> and Na <i>M</i> OCl <sub>4</sub> ( <i>M</i> = Nb, Ta) Oxyhalide Solid Electrolytes for Solid‐State Batteries Open
The discovery of the Li M OCl 4 ( M = Nb, Ta) oxyhalides is exciting for the field of solid‐state batteries as they offer similar benefits to other halide solid electrolytes in terms of electrochemical stability, but with high ionic conduc…
View article: First-Principles Understanding of Hole Mobility and Intrinsic Transport Mechanisms in Sn(II) Oxides
First-Principles Understanding of Hole Mobility and Intrinsic Transport Mechanisms in Sn(II) Oxides Open
Transparent conducting oxides (TCOs) have attracted considerable attention due to their applications in electronic devices, ranging from solar cells to flat panel displays and touch screens. While n-type TCOs, such as indium tin oxide (ITO…
View article: Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers Open
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 and excellent optoelectronic properties. Despite their propos…
View article: Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics
Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics Open
Selenium has reemerged as a promising absorber material for tandem and indoor photovoltaic (PV) devices due to its elemental simplicity, unique structural features, and wide band gap. However, despite rapid recent improvements, record Se s…
View article: Machine Learning a Phosphor's Excitation Band Position
Machine Learning a Phosphor's Excitation Band Position Open
Creating superior lanthanide-activated inorganic phosphors is pivotal for advancing energy-efficient LED lighting and backlit flat panel displays. The most fundamental property these luminescent materials must possess is effective absorpti…
View article: Enhanced cycling stability of LiNiO <sub>2</sub> cathodes through a Mg/W dual-cation modification strategy
Enhanced cycling stability of LiNiO <sub>2</sub> cathodes through a Mg/W dual-cation modification strategy Open
The effect of dual cation magnesium/tungsten substitution in ultra-Ni-rich LiNiO 2 cathodes was investigated. Combined bulk and surface stabilisation afforded through this coat-doping method improved the cyclability of these cathode materi…
View article: Enabling ionic transport in Li<sub>3</sub>AlP<sub>2</sub>: the roles of defects and disorder
Enabling ionic transport in Li<sub>3</sub>AlP<sub>2</sub>: the roles of defects and disorder Open
Lithium metal phosphides are an emerging class of solid electrolytes. By introducing defects and disorder into the Li 3(1− x ) AlP 2 system, enhanced ionic conductivity was observed.
View article: Optimisation of a P3 phase with superior high voltage reversibility
Optimisation of a P3 phase with superior high voltage reversibility Open
The electrochemical performance of P3-structure Na 0.7 Mn 0.75 Ni 0.25 O 2 has been optimised via chemical substitutions, with Na 0.7 Mn 0.58 Ni 0.25 Zn 0.07 Ti 0.1 O 2 showing best cyclability. Properties are explained by combined experim…
View article: Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics
Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics Open
Intrinsic point defects are found to be inactive for electron–hole recombination, while extrinsic impurities do not contribute significantly to doping, pointing to extended defects and interfaces as limiting factors in selenium solar cells.
View article: Excellent thermoelectric performance of Bi<sub>2</sub>MO<sub>4</sub>Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity
Excellent thermoelectric performance of Bi<sub>2</sub>MO<sub>4</sub>Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity Open
Based on DFT calculations, the average ZT of Bi 3 O 4 Cl is predicted to reach 2.2 at 1000 K and the out-of-plane ZT of Bi 2 LaO 4 Cl to exceed 4, mainly due to their ultra-low lattice thermal conductivity.
View article: Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics
Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics Open
Selenium has reemerged as a promising absorber material for tandem and indoor photovoltaic (PV) devices due to its elemental simplicity, unique structural features, and wide band gap. However, despite rapid recent improvements, record Se s…
View article: Enabling ionic transport in Li3AlP2 the roles of defects and disorder
Enabling ionic transport in Li3AlP2 the roles of defects and disorder Open
Lithium phosphides are an emerging class of Li+ ion conductors for solid state battery applications. Despite potentially favorable characteristics as a solid electrolyte, stoichiometric crystalline Li3AlP2 has been reported to be an ionic …
View article: Exploring the Thermoelectric Potential of MgB<sub>4</sub>: Electronic Band Structure, Transport Properties, and Defect Chemistry
Exploring the Thermoelectric Potential of MgB<sub>4</sub>: Electronic Band Structure, Transport Properties, and Defect Chemistry Open
The demand for efficient and lightweight thermoelectric materials has surged due to their applications in electronics, wearable technology, and the aerospace industry. Conventional materials contain heavy, rare, and/or toxic elements, maki…
View article: 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
Upper efficiency limit of solar cells Open
View article: ThermoParser: Streamlined Analysis of ThermoelectricProperties
ThermoParser: Streamlined Analysis of ThermoelectricProperties Open
Thermoelectric materials, which convert heat into electricity, could be an important renewable energy source to help slow the encroaching climate crisis, not only by displacing fossil fuels, but by recycling waste heat, which makes up arou…
View article: Enabling ionic transport in Li3AlP2 the roles of defects and disorder
Enabling ionic transport in Li3AlP2 the roles of defects and disorder Open
Lithium phosphides are an emerging class of Li+ ion conductors for solid state battery applications. Despite potentially favorable characteristics as a solid electrolyte, stoichiometric crystalline Li3AlP2 has been reported to be an ionic …
View article: Oxygen dimerization as a defect-driven process in bulk LiNiO2
Oxygen dimerization as a defect-driven process in bulk LiNiO2 Open
To explore the possibility of oxygen dimerization — particularly the formation of molecular oxygen-like species — in the bulk of LiNiO2 lithium ion cathodes materials at high states of charge, we conduct a redox-product structure search in…
View article: doped: Python toolkit for robust and repeatable chargeddefect supercell calculations
doped: Python toolkit for robust and repeatable chargeddefect supercell calculations Open
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods (su…
View article: easyunfold: A Python package for unfolding electronicband structures
easyunfold: A Python package for unfolding electronicband structures Open
The electronic band structure is an important property for understanding and designing solid crystalline materials in many fields such as photovoltaic, catalytic, thermoelectric and transparent-conducting materials.Obtaining the band struc…
View article: Giant Band Degeneracy via Orbital Engineering Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6
Giant Band Degeneracy via Orbital Engineering Enhances Thermoelectric Performance from Sb2Si2Te6 to Sc2Si2Te6 Open
The complex interrelationships among thermoelectric parameters mean that a priori design of high-performing materials is difficult. However, band engineering can allow the power factor to be optimized through enhancement of the Seebeck coe…
View article: Factors Enabling Delocalized Charge-Carriers in Pnictogen-Based Solar Absorbers: In-depth Investigation into CuSbSe2
Factors Enabling Delocalized Charge-Carriers in Pnictogen-Based Solar Absorbers: In-depth Investigation into CuSbSe2 Open
Inorganic semiconductors based on heavy pnictogen cations (Sb3+ and Bi3+) have gained significant attention as potential nontoxic and stable alternatives to lead-halide perovskites for solar cell applications. A limitation of these novel m…
View article: Atomic Imaging of Lattice and Electron Ordering in Tensile-Strained LaCoO3 Films
Atomic Imaging of Lattice and Electron Ordering in Tensile-Strained LaCoO3 Films Open
View article: CCDC 2221716: Experimental Crystal Structure Determination
CCDC 2221716: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2221715: Experimental Crystal Structure Determination
CCDC 2221715: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …