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Oxygen vacancy ordering in perovskite-type transition-metal oxides plays an important role in the emergence of exotic electronic properties, as typified by superconducting cuprates. In this study, we predict the stability of…

Computational Physics · Physics 2020-04-15 Atsuto Seko , Shintaro Ishiwata

(Abridged) We present an implementation of stellar evolution and chemical feedback for smoothed particle hydrodynamics (SPH) simulations. We consider the timed release of individual elements by both massive (Type II supernovae and stellar…

Cosmology and Nongalactic Astrophysics · Physics 2009-10-26 Robert P. C. Wiersma , Joop Schaye , Tom Theuns , Claudio Dalla Vecchia , Luca Tornatore

Perovskite-silicon tandem solar cells are currently one of the most investigated concepts to overcome the theoretical limit for the power conversion efficiency of silicon solar cells. For monolithic tandem solar cells the available light…

The water gas shift reaction (WGS) is important and widely applied in the production of H2. Cu modified perovskites are promising catalysts for WGS reactions in hydrogen generation. However, the structure-dependent stability and reaction…

Transition metal oxides are promising candidates for thermoelectric applications, because they are stable at high temperature and because strong electronic correlations can generate large Seebeck coefficients, but their thermoelectric power…

Strongly Correlated Electrons · Physics 2017-06-29 P. Yordanov , P. Wochner , S. Ibrahimkutty , C. Dietl , F. Wrobel , R. Felici , G. Gregori , J. Maier , B. Keimer , H. -U. Habermeier

The smoothed particle hydrodynamics (SPH) method has been widely used to simulate incompressible and slightly compressible fluid flows. Adaptive refinement strategies to dynamically increase the resolution of the particles to capture sharp…

Fluid Dynamics · Physics 2024-07-31 Abhinav Muta , Pawan Negi , Prabhu Ramachandran

Thermochemical energy storage (TCES) based on salt hydrates is a promising route for seasonal heat storage; however, the design of practical sorbent materials remains challenging due to a non-trivial coupling between composition, synthesis…

Oxygen vacancies in transition metal oxides facilitate catalysis critical for energy storage and generation. However, it has proven elusive to promote vacancies at the lower temperatures required for operation in devices such as metal-air…

Materials Science · Physics 2016-06-08 Jonathan R. Petrie , Hyoungjeen Jeen , Sara C. Barron , Tricia L. Meyer , Ho Nyung Lee

Two-dimensional (2D) perovskites show higher stability in comparison to their three-dimensional (3D) counterparts. Therefore, 2D perovskites have invoked remarkable attention in basic understanding of their physical properties and…

Materials Science · Physics 2025-07-01 Deepika Gill , Gunjana Yadav , Saswata Bhattacharya

Lead-free chalcogenide perovskites are emerging as game-changers in the race for sustainable, high-performance photovoltaics. These materials offer a perfect trifecta: non-toxic elemental composition, exceptional phase stability, and…

Materials Science · Physics 2025-09-19 Surajit Adhikari , Priya Johari

Control of oxygen stoichiometry in complex oxides via topotactic phase transition is an interesting avenue to not only modifying the physical properties, but utilizing in many energy technologies, such as energy storage and catalysts.…

Materials Science · Physics 2015-12-22 Hyoungjeen Jeen , Ho Nyung Lee

All-perovskite tandem solar cells promise high photovoltaic performance at low cost. So far however, their efficiencies cannot compete with traditional inorganic multi-junction solar cells and they generally underperform in comparison to…

Interpreting the impedance response of perovskite solar cells (PSC) is significantly more challenging than for most other photovoltaics. This is for a variety of reasons, of which the most significant are the mixed ionic-electronic…

We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric…

Materials Science · Physics 2015-06-17 Rickard Armiento , Boris Kozinsky , Geoffroy Hautier , Marco Fornari , Gerbrand Ceder

Fully printed flexible perovskite solar cells (f-PSCs) show great potential for the commercialization of perovskite photovoltaics owing to their compatibility with high-throughput roll-to-roll (R2R) production. However, the challenge…

Hybrid halide perovskite semiconductors exhibit complex, dynamical disorder while also harboring properties ideal for optoelectronic applications that include photovoltaics. However, these materials are structurally and compositionally…

Materials Science · Physics 2020-12-10 Eve M. Mozur , James R. Neilson

Hydrogen gas is a promising alternative to fossil fuels due to its high energy output and environmentally safe byproducts. Various morphologies of photocatalytic materials have been explored for high-efficiency H$_2$ production, for…

Materials Science · Physics 2025-03-04 Adway Gupta , Arunima Singh

Reversible topotactic transitions between oxygen-vacancy-ordered structures in transition metal oxides provide a promising strategy for active manipulation of material properties. While transformations between various oxygen-deficient…

Materials Science · Physics 2020-05-06 Sampo Inkinen , Lide Yao , Sebastiaan van Dijken

Perovskite stability is of the core importance and difficulty in current research and application of perovskite solar cells. Nevertheless, over the past century, the formability and stability of perovskite still relied on simplified factor…

Materials Science · Physics 2018-03-19 Zhenzhu Li , Qichen Xu , Qingde Sun , Zhufeng Hou , Wan-Jian Yin

Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…

Materials Science · Physics 2025-09-01 Adelina Carr , Talia Glinberg , Nathan Stull , James R. Neilson , Christopher J. Bartel