Related papers: Experimental Evidence for Defect Tolerance in Pb-H…
Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…
Halide perovskite light absorbers have great advantages for photovoltaics such as efficient solar energy absorption, but charge accumulation and recombination at the interface with an electron transport layer (ETL) remains a major challenge…
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the…
Phase change materials based on Ge-Sb-Te alloys are widely explored for their potential in both memory devices and thermoelectric applications. In this study, films of Ge2Sb2Te5 (GST) doped with varying concentrations of Pb were prepared…
Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, the presence of heavy elements (Pb and I) in a…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-PbTiO$_3$ perovskite-based crystals attract considerable scientific interest due to their interesting properties and possible use in piezoelectricity and photovoltaics. To understand the local structure and…
High-resolution TEM (HRTEM) is a powerful tool for structure characterization. However, methylammonium lead iodide (MAPbI3) perovskite is highly sensitive to electron beams and easily decompose into lead iodide (PbI2). Universal…
2D Ruddlesden - Popper perovskites are promising candidates for energy harvesting applications due to their tunable optical properties and excellent ambient stability. Moreover, they are solution-processable and compatible with upscalable…
We find significant differences between degradation and healing at the surface or in the bulk for each of the different APbBr3 single crystals (A=CH3NH3+, methylammonium (MA); HC(NH2)2+, formamidinium (FA); and cesium, Cs+). Using 1- and…
Vacancy ordered halide double perovskites (VODP) have been widely explored throughout the past few years as promising lead-free alternatives for optoelectronic applications. Yet, the atomic-scale mechanisms that underlie their optical…
Corner-shared ABX$_3$ perovskites have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups-halides and oxides-has not been fully developed. Indeed,…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
Inorganic Halide perovskites (HP's) of the CsPbX3 (X=I, Br, Cl) type have reached prominence in photovoltaic solar cell efficiencies. Peculiarly, they have shown, however, an asymmetry in their ability to be doped by holes rather than by…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
The electronic orbital characteristics at the band edges plays an important role in determining the electrical, optical and defect properties of perovskite photovoltaic materials. It is highly desirable to establish the relationship between…
Halide perovskites have emerged as promising materials for next-generation photovoltaics, laser sources and X-ray detectors. There is intense debate as to whether some photoactive halide perovskites exhibit ferroelectric behaviour and…
Low dimensional perovskites are considered good candidates for light emitting applications given the high exciton binding energy which should in principle improve the radiative recombination efficiency. Yet, single-layered two-dimensional…
Halide perovskites have remarkable properties for relatively crudely processed semiconductors, including large optical absorption coefficients and long charge carrier lifetimes. Thanks to such properties, these materials are now competing…
Density functional theory (DFT) based calculations have been conducted to draw a broad picture of pressure induced band structure evolution in various phases of organic and inorganic halide perovskite materials. Under a wide range of…