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Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic–Inorganic Halide Perovskites
Aron Walsh
Mar 19, 2015
The performance of solar cells based on hybrid halide perovskites has seen an unparalleled rate of progress, while our understanding of the underlying physical chemistry of these materials trails behind. Superficially...
Surface oxygen vacancy origin of electron accumulation in indium oxide
Aron Walsh
Jun 27, 2011
Metal oxides are typically insulating materials that can be made conductive through aliovalent doping and/or non-stoichiometry. Recent studies have identified conductive states at surfaces and interfaces of pure oxide materials;...
Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic–Inorganic Halide Perovskites
Aron Walsh
Mar 19, 2015
The performance of solar cells based on hybrid halide perovskites has seen an unparalleled rate of progress, while our understanding of the underlying physical chemistry of these materials trails behind. Superficially...
Surface oxygen vacancy origin of electron accumulation in indium oxide
Aron Walsh
Jun 27, 2011
Metal oxides are typically insulating materials that can be made conductive through aliovalent doping and/or non-stoichiometry. Recent studies have identified conductive states at surfaces and interfaces of pure oxide materials;...
A photoactive titanate with a stereochemically active Sn lone pair
TiO 2 remains the most widely studied metal oxide for photocatalytic reactions. The standard approach to reduce the band gap of titania, for increasing the absorption of visible light, is anion modification. For example the...
Prediction of electron energies in metal oxides
The ability to predict energy levels in metal oxides is paramount to developinguseful materials, such as in the development of water photolysis catalysts and efficient photovoltaic cells. The binding energy of electrons in...
Polymorphism of indium oxide
Indium sesquioxide is the most widely used conductive oxide for optoelectronic applications. The isolation of a novel orthorhombic phase of In2O3 at ambient pressures opens a new avenue for tuning the materials properties....
Chemical principles underpinning the performance of the metal–organic framework HKUST-1
A common feature of multi-functional metal–organic frameworks is a metal dimer in the form of a paddlewheel, as found in the structure of Cu3(btc)2 (HKUST-1). The HKUST-1 framework demonstrates exceptional gas storage, sensing...
Self-consistent hybrid functional calculations
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent...
Conductive metal–organic frameworks and networks
Electrical conduction is well understood in materials formed from inorganic or organic building blocks, but their combination to produce conductive hybrid frameworks and networks is an emerging and rapidly developing field of...
Ligand design for long-range magnetic order in metal-organic frameworks
We report a class of ligands that are candidates to construct metal-organic frameworks with long-range magnetic order between transition metal centres. Direct quantum chemical calculations predict Néel temperatures exceeding...
Electronic structure modulation of metal-organic frameworks for hybrid devices
The study of metal-organic frameworks has largely been motivated by their structural and chemical diversity; however, these materials also possess rich physics, including optical, electronic, and magnetic activity. If these...
A photoactive titanate with a stereochemically active Sn lone pair
TiO 2 remains the most widely studied metal oxide for photocatalytic reactions. The standard approach to reduce the band gap of titania, for increasing the absorption of visible light, is anion modification. For example the...
Conductive metal–organic frameworks and networks
Electrical conduction is well understood in materials formed from inorganic or organic building blocks, but their combination to produce conductive hybrid frameworks and networks is an emerging and rapidly developing field of...
Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4
Bismuth vanadate (BiVO4) is a promising material for photoelectrochemical water splitting and photocatalytic degradation of organic moieties. We evaluate the ionization potentials of the (010) surface termination of BiVO4 using...
Polymorphism of indium oxide
Indium sesquioxide is the most widely used conductive oxide for optoelectronic applications. The isolation of a novel orthorhombic phase of In2O3 at ambient pressures opens a new avenue for tuning the materials properties....
Ultra-thin oxide films for band engineering
The alignment of band energies between conductive oxides and semiconductors is crucial for the further development of oxide contacting layers in electronic devices. The growth of ultra thin films on the surface of an oxide...
Theory of ionization potentials of nonmetallic solids
Since the ionization potential (IP) is one of the fundamental quantities in a solid, ruling the physical and chemical properties and electronic device performances, many researchers have quantified the IPs using...
Magnetoelastic coupling in the cobalt adipate metal–organic framework from quasi-harmonic lattice dynamics
Magnetic interactions in hybrid materials are poorly understood compared to those in purely inorganic materials. The high flexibility of many metal–organic systems introduces a strong temperature dependence of the magnetic...
Transferable force field for metal-organic frameworks from first-principles
We present an ab-initio derived forcefield to describe the structural and mechanical properties of metal-organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs...
A universal chemical potential for sulfur vapours
The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed Sn species in the gas phase, which has led to speculation on the composition of sulfur vapours as a function...
Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions
There are three distinct classes of perovskite structured metal oxides, defined by the charge states of the cations: AIBVO3,AIIBIVO3, and AIIIBIIIO3. We investigated the stability of cubic quaternary solid solutions...
Assessment of polyanion (BF<sub>4</sub><sup>−</sup> and PF<sub>6</sub><sup>−</sup>) substitutions in hybrid halide perovskites
Halide perovskites have attracted attention for light-to-electricity conversion in solar cells due to their favorable optoelectronic properties. In particular, the replacement of the A cation by an isovalent molecule has proven...
Free energy of defect formation
The temperature-dependent free energies, entropies, and enthalpies for the formation of anion Frenkel pairs in In2O3 are reported, as calculated within the Mott-Littleton embedded-cluster approach, by exploiting the relationship...
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