Related papers: Machine-Learning Force Fields Reveal Shallow Elect…
Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently demonstrated to be an excellent candidate for sustainable…
Three-dimensional lead halide perovskites have surprised people for their defect-tolerant electronic and optical properties, two-dimensional lead halide layered structures exhibit even more puzzling phenomena: luminescent edge states in…
The electronic structure evolution of deficient halide perovskites with a general formula $(A,A')_{1+x}M_{1-x}X_{3-x}$ was investigated using the density functional theory. The focus is placed on characterization of changes in the band gap,…
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$_\mathrm{6}$…
Organic-inorganic perovskite as a promising candidate for solar energy harvesting has attracted immense interest for its low-cost preparation and extremely high quantum efficiency. However, the fundamental understanding of the photophysics…
Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
The term defect tolerance (DT) is used often to rationalize the exceptional optoelectronic properties of Halide Perovskites (HaPs) and their devices. Even though DT lacked direct experimental evidence, it became a "fact" in the field. DT in…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
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…
Hybrid peroskite solar cells are newly emergent high-performance photovoltaic devices, which suffer from disadvantages such as toxic elements, short-term stabilities, and so on. Searching for alternative perovskites with high photovoltaic…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
Halide perovskites is a new class of semiconductors with exceptional optoelectronic properties. Among many advantages offered by halide perovskites, the bandgap energy can be tuned in a much broader range than what was possible in…
Lead (Pb) halide perovskites have achieved great success in recent years due to their excellent optoelectronic properties, which is largely attributed to the lone-pair s orbital-derived antibonding states at the valence band edge. Guided by…
Phase segregation is a critical phenomenon that influences the stability and performance of mixed halide perovskite based opto-electronic devices. In addition to the underlying physical mechanisms, the spatial pattern and randomness…
My study is about Halide Perovskites (HaPs) and focuses the fundamental structural, chemical and dielectric properties of HaPs in reference to their PV-related properties. * I present my main research model: HaP single-crystals - their…
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…
The exceptional optoelectronic properties of metal halide perovskites (MHPs) are presumed to arise, at least in part, from the peculiar interplay between the inorganic metal-halide sublattice and the atomic or molecular cations enclosed in…