Related papers: Compound Defects in Halide Perovskites: A First-Pr…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
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…
Extensive studies have focused on degradation of perovskite at low charge carrier density (<10^16 cm^-3), but few have surveyed the degradation mechanism at high charge carrier density (~10^18 cm^-3). Here, we investigate the degradation…
We investigate the structural, electronic and optical properties of mixed bromide-iodide lead perovskite solar cell CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ by means of the virtual crystal approximation (VCA) within density functional theory…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…
Halide perovskites are widely used as components of electronic and optoelectronic devices such as solar cells, light-emitting diodes (LEDs), optically pumped lasers, field-effect transistors, photodetectors, and $\gamma$-detectors. Despite…
Outstanding crystalline perfection is a key requirement for the formation of new forms of electronic order in a vast number of widely different materials. Whereas excellent sample quality represents a standard claim in the literature, there…
Crystalline solid solutions incorporate guest atoms by substituting host lattice sites up to a solubility limit dictated by solute host similarity. Solid solutions enable tuning various material properties, such as the optoelectronic…
We use density functional theory methods to study the electronic structures of a series of $s-p$ cubic perovskites $ABX_{3}$: the experimentally available SrBiO$_{3}$, BaBiO$_{3}$, BaSbO$_3$, CsTlF$_{3}$, and CsTlCl$_{3}$, as well as the…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
Direct comparison between perovskite-structured hybrid organic-inorganic - methyl ammonium lead bromide (MAPbBr3) and all-inorganic cesium lead bromide (CsPbBr3), allows identifying possible fundamental differences in their structural,…
Organic-inorganic halide perovskites are intrinsically unstable when exposed to moisture and/or light. Additionally, the presence of lead in many perovskites raises toxicity concerns. Herein is reported a thin film of BaZrS3, a lead-free…
Halide pervoskites are an important class of semiconducting materials which hold great promise for optoelectronic applications. In this work we investigate the relationship between vibrational anharmonicity and dynamic disorder in this…
We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…
The stability and performance of halide perovskite photovoltaic devices are critically limited by progressive defect generation and associated local non-radiative losses during operation. Self-healing of defects provides a promising pathway…
We studied nanoprecipitates and defects in p-type filled skutterudite CeFe4Sb12 prepared by non-equilibrium melt-spinning plus spark plasma sintering method using transmission electron microscopy. Nanoprecipitates with mostly spherical…
Halide perovskites belong to an important family of semiconducting materials with unique electronic properties that enable a myriad of applications, especially in photovoltaics and optoelectronics. Their optical properties, including…
The wide band gap methylammonium lead bromide perovskite is promising for applications in tandem solar cells and light-emitting diodes. Despite its utility, there is only a limited understanding of its reproducibility and stability. Herein,…
Lead-halide perovskites (LHPs) have shot to prominence as efficient energy conversion materials that can be processed using cost-effective fabrication methods. A widely-quoted reason for their exceptional performance is their ability to…