Related papers: Exploration of oxyfluoride frameworks as Na-ion ca…
Transition metal oxides (TMOs) like MoOx are increasingly explored as hole transport layers for perovskite-based solar cells. Due to their large work function, the hole collection mechanism of such solar cells are fundamentally different…
Hybrid or metal organic framework (MOF) perovskites of general composition, ABX$_3$, are known to show interesting properties which can lead to variety of technological applications. Our first principles study shows they are also potential…
Magnesium ion batteries (MIBs) are a potential field for the energy storage of the future but are restricted by insufficient rate capability and rapid capacity degradation. Magnesium-sodium hybrid ion batteries (MSHBs) are an effective way…
The energy gap is a fundamental property of materials, directly related to their optical and electronic properties. The energy gap of ferroelectric compounds and its adjustment by compositional variation has particularly attracted attention…
In optoelectronic applications, metal halide perovskites (MHPs) are compelling materials because of their highly tuneable and intensely competitive optical properties. Colloidal synthesis enables the controlled formation of various…
We characterize perovskite TiF_3, a material which displays significant negative thermal expansion at elevated temperatures above its cubic-to-rhombohedral structural phase transition at 330 K. We find the optical response favors an…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composition of metal-organic frameworks (MOFs) can be tuned by the…
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-tier computational screening of this chemical space. From a…
The theoretical description of the nanostructured Pb(Fe1/2Ta1/2)x(Zr1/2Ti1/2)1-xO3 (PFTx-PZT(1-x)) and Pb(Fe1/2Nb1/2)x(Zr1/2Ti1/2)1-xO3 (PFNx-PZT(1-x)) intriguing ferromagnetic, ferroelectric and magnetoelectric properties at temperatures…
We prepared Na$_x$TO$_2$ (T = Mn, Co) nanostructures to use as cathode material in Na-ion batteries. The Rietveld refinement of x-ray diffraction data confirms the hexagonal symmetry. Scanning and transmission electron microscopy…
We report here the presence of three coexisting ferroelectric phases in a lead-free lithium sodium niobate (Li$_{x}$Na$_{1-x}$NbO$_{3}$; LNNx) system stable for $0.15 \leq x \leq 0.80$, which contrasts the review report of Dixon and…
Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric…
Multiferroics are a unique class of materials where magnetic and ferroelectric orders coexist. The research on multiferroics contributes significantly to the fundamental understanding of the strong correlations between different material…
Significant research has focused on low-power stochastic devices built from memristive materials. These devices foster neuromorphic approaches to computational efficiency enhancement in merged biomimetic and CMOS architectures due to their…
Pb-based perovskites with multiple cations are fascinating materials showing various phenomena such as high piezoelectric, electromechanical, and relaxor properties. While chemical disordering accompanied by polar nanoregions and nanosized…
Multiferroic perovskites that exhibit room temperature magnetization and polarization have immense potential in the next generation of magneto-electric and spintronic memory devices. In this work, the magnetic and ferroelectric properties…
The abundance of Sodium (Na), its low-cost, and low reduction potential provide a lucrative inexpensive, safe, and environmentally benign alternative to Lithium Ion Batteries (LIBs). The significant challenges in advancing Sodium Ion…
This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…
In this review, from crystallographic symmetry to amorphous local polyhedra arrangement and combinations, we examine inorganic solid state electrolytes through the lens of structure property relationships, with oxides, sulfides, and halides…