617 citations · 2k across the 19 of their papers we have counts for
19 papers
Accessible Chemical Space for Metal Nitride Perovskites
Bastien F. Grosso, Daniel W. Davies, Bonan Zhu +2
Building on the extensive exploration of metal oxide and metal halide perovskites, metal nitride perovskites represent a largely unexplored class of materials. We report a multi-ti…
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…
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…
Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching
Bonan Zhu, Ziheng Lu, Chris J. Pickard +1
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode…
Ab initio random structure searching for battery cathode materials
Ziheng Lu, Bonan Zhu, Benjamin W. B. Shires +2
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing com…
Rapid Recombination by Cadmium Vacancies in CdTe
Seán R. Kavanagh, Aron Walsh, David O. Scanlon
CdTe is a key thin-film photovoltaic technology. Non-radiative electron-hole recombination reduces the solar conversion efficiency from an ideal value of 32% to a current champion…
Solvent Engineered Synthesis of Layered SnO Nanoparticles for High-Performance Anodes
Sonia Jaśkaniec, Seán R. Kavanagh, Joao Coelho +5
Batteries are the most abundant form of electrochemical energy storage. Lithium and sodium ion batteries account for a significant portion of the battery market, but high-performan…
Perovskite-Inspired Materials for Photovoltaics -- From Design to Devices
Yi-Teng Huang, Sean R. Kavanagh, David O. Scanlon +2
Lead-halide perovskites have demonstrated astonishing increases in power conversion efficiency in photovoltaics over the last decade. The most efficient perovskite devices now outp…
Bandgap Lowering in Mixed Alloys of Cs2Ag(SbxBi1-x)Br6 Double Perovskite Thin Films
Zewei Li, Sean Kavanagh, Mari Napari +10
Halide double perovskites have gained significant attention, owing to their composition of low-toxicity elements, stability in air and long charge-carrier lifetimes. However, most…
The electronic band structure and optical properties of boron arsenide
John Buckeridge, David O. Scanlon
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent approach, including electron-hole intera…
Donor and Acceptor Characteristics of Native Point Defects in GaN
Zijuan Xie, Yu Sui, John Buckeridge +8
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood.…
Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation
Alex M. Ganose, Liam Gannon, Federica Fabrizi +7
The mechanism of emergent bulk superconductivity in transition metal intercalated ZrTe3 is investigated by studying the effect of Ni doping on the band structure and charge density…
The role of spin-orbit coupling in the electronic structure of IrO
Pranab Kumar Das, Jagoda Sławińska, Ivana Vobornik +15
The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combini…
Electron counting in solids: oxidation states, partial charges and ionicity
Aron Walsh, Alexey A. Sokol, John Buckeridge +2
In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial ch…
Narrow-band anisotropic electronic structure of ReS
D. Biswas, A. M. Ganose, R. Yano +12
We have used angle resolved photoemission spectroscopy to investigate the band structure of ReS, a transition-metal dichalcogenide semiconductor with a distorted 1T crystal str…
Self-regulation mechanism for charged point defects in hybrid halide perovskites
Aron Walsh, David O. Scanlon, Shiyou Chen +2
Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free carrier concentrations despite being processed at low-temperatures from solutio…
Controlling bulk conductivity in topological insulators: Key role of anti-site defects
D. O. Scanlon, P. D. C. King, R. P. Singh +5
The binary Bi-chalchogenides, Bi2Ch3, are widely regarded as model examples of a recently discovered new form of quantum matter, the three-dimensional topological insulator (TI) [1…