Related papers: Material Discovery and Design Principles for Stabl…
We present a physics-based model that accurately predicts the performance of Medtronic's implantable medical device battery lithium/carbon monofluoride (CF$_x$) - silver vanadium oxide (SVO) under both low-rate background monitoring and…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…
High-entropy oxides (HEOs) are a new class of materials that are promising for a wide range of applications. Designing HEOs needs to consider both geometric compatibility and electrical equilibrium. However, there is currently no available…
Various physical properties (electronic, optical and thermoelectric) of cubic perovskite oxides $SrXO_3\; (X=Sc,\; Ge,\; Si)$ are investigated by using the density functional theory (DFT) within Wien2k code. This code is based on different…
The lead halide perovskites demonstrate huge potential for optoelectronic applications, high energy radiation detectors, light emitting devices and solar energy harvesting. Those materials exhibit strong spin-orbit coupling enabling…
Expanding the pool of stable halide perovskites with attractive optoelectronic properties is crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers. In this article, we demonstrate how a…
The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO$_3$ and PbTiO$_3$ (STO/PTO) is determined using first principles density functional theory calculations. Specifically, the oxygen vacancy formation…
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…
Lithium-Sulfur batteries (LSBs) are believed to have a high potential for aerospace applications due to their high gravimetric energy density. However, despite decades of research and advances, they still suffer from poor rate capability…
Transition metal perovskite chalcogenides, a class of materials with rich tunability in functionalities, are gaining increased attention as candidate materials for renewable energy applications. Perovskite oxides are considered excellent…
A$_{2}$BX$_{6}$ vacancy-ordered double perovskites (VODPs) have captured substantial research interest in the scientific community as they offer environmentally friendly and stable alternatives to lead halide perovskites. In this study, we…
La0.6Sr0.4Fe0.8Mn0.2O3 (LSFM) compound is synthesized by Sol-gel method and evaluated as a cathode material for the intermediate temperature solid oxide fuel cell (IT-SOFC). X-ray diffraction (XRD) indicates that the LSFM has a Rhombohedral…
Next-generation low-cost semiconductors such as halide perovskites exhibit optoelectronic properties dominated by nanoscale variations in their structure, composition and photophysics. While microscopy provides a proxy for ultimate device…
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…
Drift-diffusion model is an indispensable modeling tool to understand the carrier dynamics (transport, recombination, and collection) and simulate practical-efficiency of solar cells (SCs) through taking into account various carrier…
Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, most notably for photovoltaics. The first report of highly…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…
The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at…
The oxygen stoichiometry is an essential key to tune functional properties of advanced oxide materials and thus has motivated numerous studies of the oxygen off-stoichiometry diagram, with the aim to determine and control structural,…