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Recent observations indicated that the photoelectric conversion properties of perovskite materials are intimately related to the presence of superlattice structures and other unusual nanoscale features in them. The low dimensional or mixed…
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by…
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…
Double perovskite Bi$_2$FeCrO$_6$, related with BiFeO$_3$, is very interesting because strong ferroelectricity and high magnetic Curie temperature beyond room temperature are observed in it. However, existing density-functional-theory (DFT)…
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable…
With their broad range of magnetic, electronic and structural properties, transition metal perovskite oxides ABO3 have long served as a platform for testing condensed matter theories. In particular, their insulating character - found in…
Bismuth ferrite is one of the most widely studied multiferroic materials because of its large ferroelectric polarisation coexisting with magnetic order at room temperature. Using density functional theory (DFT), we identify several…
Hybrid organic inorganic formate perovskites, AB(HCOO)$_3$, is a large family of compounds which exhibit variety of phase transitions and diverse properties. Some examples include (anti)ferroelectricity, ferroelasticity,…
The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines…
Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opportunity for the realization of highly performant devices,…
Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
Recently synthesized quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$ possesses strong ferromagnetism and unusual electron properties, including enhanced electronic specific heat. Application of the first principles electronic structure…
Using a representative translational dimer model, high throughput calculations are implemented for fast screening of a total of 74 diacenaphtho-extended heterocycle (DAH) derivatives as hole transport layer (HTL) materials in perovskite…
Transparent electronic materials are increasingly in demand for a variety of optoelectronic applications. BaSnO3 is a semiconducting oxide with a large band gap of more than 3.1 eV. Recently, we discovered that La doped BaSnO3 exhibits…
Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
Halide perovskite and elpasolite semiconductors are extensively studied for optoelectronic applications due to their excellent performance together with significant chemical and structural flexibility. However, there is still limited…
Explainable machine learning can help to discover new physical relationships for material properties. To understand the material properties that govern the activation energy for oxygen diffusion in perovskites and pyrochlores, we build a…
Halide perovskites have emerged recently as promising materials for many applications in photovoltaics and optoelectronics. Recent studies of their optical properties suggest many novel opportunities for a design of advanced nanophotonic…