Related papers: Electronic properties of Cs-based halide perovskit…

In this work, we present a ready-to-use symmetry invariant expansion form of the eight-band k.p Hamiltonian for inorganic and organic metal halide perovskites (CsPbX$_3$ and MAPbX$_3$ with $X = \{$Cl, Br, I$\}$). We use the k.p model to…

Metal halide perovskites APbX3 (A+ = FA+ (formamidinium), MA+ (methylammonium) or Cs+, X- = I-, Br-) are considered as prominent innovative components in nowadays perovskite solar cells. Crystallization of these materials is often…

A family of magnetic halide double perovskites (HDPs) have recently attracted attention due to their potential to broaden application areas of halide double perovskites into e.g. spintronics. Up to date the theoretical modelling of these…

Halide double perovskites have recently been proposed as potential environmentally friendly alternatives to organic group and lead based hybrid halide perovskites. In particular, Cs2BiAgX6 have been synthesized and found to exhibit tunable…

Optoelectronic devices operate under continuous thermal stress that may influence both long-term stability and optical properties of the active material. It is therefore useful to know the elastic properties of the active materials. In…

Using density functional theory, the structural and electronic-structure properties of a recently discovered, zero-dimensional antimony halide perovskite are studied. It is found that the herein considered material EtPySbBr$_\mathrm{6}$…

Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could be useful for optoelectronic and solar cell applications.…

A theoretical study of a number of properties of A2CrH6 (where A = Ba, Sr, and Ca) hydride perovskites with the Cambridge Serial Total Energy Package (CASTEP). These include structural, hydrogen storage, mechanical, phonon, thermodynamic,…

We report a comparative study of temperature-dependent photoluminescence and structural dynamics of two perovskite semiconductors, the chalcogenide BaZrS$_3$ (BZS) and the halide CsPbBr$_3$ (CPB). These materials have similar crystal…

Structural, elastic, electronic properties and the features of inter-atomic bonding in hypothetical Ir-based carbides-antiperovskites Ir3MC (M=Ti, Zr, Nb and Ta), as predicted from first-principles calculations, have been investigated for a…

The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from…

Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic X-ray scattering to study low-energy…

Antiperovskite derivatives have recently emerged as promising lead-free alternatives to halide perovskites for optoelectronic applications. Here, using a comprehensive first-principles calculations including density functional perturbation…

We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…

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…

The family of organic-inorganic halide perovskite materials has generated tremendous interest in the field of photovoltaics due to their high power conversion efficiencies. There has been intensive development of cells based on the…

We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 band gap is…

Point defects in metal halide perovskites play a critical role in determining their properties and optoelectronic performance; however, many open questions remain unanswered. In this work, we apply impedance spectroscopy and deep-level…

We consider the Br vacancy in CsPbBr3 as a prototype for the impact of structural dynamics on defect energetics in halide perovskites (HaPs). Using first-principles molecular dynamics based on density functional theory, we find that the…

Electronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on…