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Organic-inorganic hybrid halide perovskites, in which the A cations of an ABX$_3$ perovskite are replaced by organic cations, may be used for photovoltaic and solar thermoelectric applications. In this contribution, we systematically study…
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…
Halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them several crystallize in low symmetry lattice structures like trigonal, hexagonal, orthorhombic…
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and strongly anharmonic atomic behaviour. In the higher…
Organic-inorganic hybrid double perovskites have attracted increasing interest in the commercialization of lead-free and nontoxic perovskites due to their unique optoelectronic properties compared with inorganic perovskites. In this study,…
Calculations of gamma spectra for positron annihilation on a selection of molecules, including methane and its fluoro-substitutes, ethane, propane, butane and benzene are presented. The annihilation gamma spectra characterise the momentum…
Spintronics in halide perovskites has drawn significant attention in recent years, due to highly tunable spin-orbit fields and intriguing interplay with lattice symmetry. Spin lifetime -- a key parameter that determines the applicability of…
The lifetime of non-equilibrium electrons and holes in semiconductors is crucial for solar cell and optoelectronic applications. Non-adiabatic molecular dynamics (NAMD) simulations based on time-dependent density functional theory (TDDFT)…
Metal halide perovskites are known to suffer from rapid degradation, limiting their direct applicability. Here, the degradation of phenethylammonium lead iodide (PEA2PbI4) two-dimensional perovskites under ambient conditions is studied…
Perovskite films have rapidly emerged as leading active materials in optoelectronic devices due to their strong optical absorption, high carrier mobility and ease of fabrication. Whilst proving to be promising materials for solar cells and…
Inorganic antiperovskite nitrides have recently emerged as promising materials for photovoltaic applications, yet their nonradiative recombination dynamics remain largely unexplored. Here, we examine the influence of X-site cation…
A model describing the relationship between the ortho--positronium lifetime and the volume of a void, located in a synthetic zeolite, is analyzed. Our idea, which allows us to take into account the effects of temperature, comprises the…
Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…
Lead-free perovskite materials have emerged as key players in optoelectronics, showcasing exceptional optical and electronic properties, alongside being environmentally friendly and non-toxic elements. Recently, among studied perovskite…
Perovskite photovoltaic ABX$_3$ systems are being studied due to their high energy-conversion efficiencies with current emphasis placed on pure inorganic systems. In this work, synchrotron single-crystal diffraction measurements combined…
Positron scattering and annihilation on noble gas atoms below the positronium formation threshold is studied ab initio using many-body theory methods. The many-body theory provides a near-complete understanding of the…
Third-generation photovoltaic (PV) materials combine many advantageous properties, including a high optical absorption together with a large charge carrier mobility, facilitated by small effective masses. Halide perovskites (ABX3, where X…
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…
Focused ion beam (FIB) techniques have been frequently used to section metal-halide perovskites for microstructural investigations. However, the ion beams directly irradiated to the sample surface may alter the properties far different from…
The interaction between the electrons and the lattice vibrations in a solid is responsible for various important effects, such as formation of polarons, temperature dependent bandgaps, phonon-limited carrier transport, and conventional…