Related papers: Liquid-Like Interfaces Mediate Structural Phase Tr…
Halide exchange in lead-based halide perovskites has been studied extensively. While mixed Cl-Br or Br-I alloy compositions can be formed with no miscibility gaps, this is precluded for mixed Cl-I compositions, due to the large difference…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
Nonstoichiometric perovskite-related oxides (such as ferrites and cobaltites, etc.) are characterized by fast oxygen transport at ambient temperatures, which relates to the microstructural texturing of these materials, consisting wholly of…
We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO$_{3}$, LaAlO$_{3}$ and LaTiO$_{3}$ using the screened hybrid density functional of Heyd, Scuseria and Ernzerhof (HSE06). We show that…
The interaction of high-energy electrons and X-ray photons with soft semiconductors such as halide perovskites is essential for the characterisation and understanding of these optoelectronic materials. Using nano-probe diffraction…
Halide perovskite materials have been extensively studied in the last decade because of their impressive optoelectronic properties. However, their one characteristic that is uncommon for semiconductors is that many undergo thermally induced…
Semiconductor heterostructures that combine components with different dimensionality provide an interesting way to manipulate the physical properties of the resulting material. Two-dimensional lead halide perovskites crystallize as flat…
Efficient visual data processing by neuromorphic networks requires volatile artificial synapses that detect and process light inputs, ideally in the same device. Here, we demonstrate microscale back-contacted optoelectronic halide…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
Liquid crystals in two dimensions undergo a first-order isotropic-to-quasi-nematic transition, provided the particle interactions are sufficiently ``sharp and narrow''. This implies phase coexistence between isotropic and quasi-nematic…
The atomic configuration of phases and their interfaces is fundamental to materials design and engineering. Here, we unveil a transition metal oxide interface, whose formation is driven by energetic influences - epitaxial tensile strain…
Migration of halide defects guides ion transport in metal halide perovskites and controls the kinetics of halide mixing and phase separation. We study the diffusion of halide vacancies and interstitials in \ce{CsPb(I_{x}Br_{1-x})_{3}} and…
Size- and shape- dependent unique properties of the metal halide perovskite nanocrystals make them promising building blocks for constructing various electronic and optoelectronic devices. These unique properties together with their easy…
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
Lead-halide perovskites attracted attention as materials for high-efficiency solar cells and light emitting applications. Among their attributes are solution processability, high absorbance in the visible spectral range and defect…
Despite showing great promise for optoelectronics, the commercialization of halide perovskite nanostructure-based devices is hampered by inefficient electrical excitation and strong exciton binding energies. While transport of excitons in…
Oxide growth with semiconductor-like accuracy has led to atomically precise thin films and interfaces that exhibit a plethora of phases and functionalities not found in the oxide bulk material. This yielded spectacular discoveries such as…