相关论文: A Morphotropic Phase Boundary in MA$_{1-x}$FA$_x$P…

Hybrid organic-inorganic perovskites (HOIPs) have become an important class of semiconductors for solar cells and other optoelectronic applications. Electron-phonon coupling plays a critical role in all optoelectronic devices, and although…

For decades it has been a well-known fact that among the few ferroelectric compounds in the perovskite family namely BaTiO3, KNbO3, PbTiO3 Na1/2Bi1/2TiO3 the dielectric and piezoelectric properties of BaTiO3 is considerably higher than the…

Recently discovered fine structure of the morphotropic phase boundaries in highly piezoelectric mixture compounds PZT, PMN-PT, and PZN-PT demonstrates the importance of highly non-linear interactions in these systems. We show that an…

We demonstrate the critical role of surface recombination in mixed-cation, mixed-halide perovskite, FA0.83Cs0.17Pb(I0.85Br0.15)3. By passivating non-radiative defects with the polymerizable Lewis base (3-aminopropyl)trimethoxysilane (APTMS)…

In this study, we succeeded in synthesizing new antiperovskite phosphides $M$Pd$_3$P ($M$ = Ca, Sr, Ba) and discovered the appearance of a superconducting phase (0.17 $\leq$ $x$ $\leq$ 0.55) in a solid solution (Ca$_{1-x}$Sr$_x$)Pd$_3$P.…

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…

We use \textit{ab initio} calculations to systematically study the phase diagram of multiferroic Sr$_{1-x}$Ba$_x$MnO$_3$ ($0 \leq x \leq 1$) as a function of chemical doping, epitaxial strain and external pressure. We find that by replacing…

We report high-pressure photoluminescence, Raman scattering, and x-ray diffraction measurements on a lead-free halide perovskite $Cs_3Sb_2Br_9$. At about 3 GPa, an electronic transition manifests itself through a broad minimum in linewidth,…

The mechanisms behind the exceptional photovoltaic properties of the metallorganic perovskites are still debated, and include a ferroelectric (FE) state from the ordering of the electric dipoles of the organic molecules. We present the…

Understanding the type, formation energy and capture cross section of defects is one of the challenges in the field of organometallic halide perovskite (OMHP) devices. Currently, such understanding is limited, restricting the power…

This paper comparatively investigates the structural and electronic properties of hybrid perovskites MAPbBr$_x$I$_{1-x}$ and SbH$_4$PbBr$_x$I$_{1-x}$ by means of DFT-based calculations. The main aim is to check if the increase in band gap…

Halide perovskites, such as methylammonium lead bromide (MAPbBr$_3$), host tightly bound three-dimensional excitons which are robust at room temperature. Excellent optical properties of MAPbBr$_3$ allow for designing of optical single-mode…

Sodium niobate (NaNbO3) exhibits most complex sequence of structural phase transitions in perovskite family and therefore provides as excellent model system for understanding the mechanism of structural phase transitions. We report…

Synchrotron x-ray powder diffraction measurements have been performed on unpoled ceramic samples of (1-x)PbMg(1/3)Nb(2/3)O3-xPbTiO3 (PMN-xPT) with 30%<= x<= 39% as a function of temperature around the morphotropic phase boundary (MPB),…

Hybrid organic-inorganic halide perovskites have shown remarkable optoelectronic properties (1-3), believed to originate from correlated motion of charge carriers and the polar lattice forming large polarons (4-7). Few experimental…

Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…

The lead-halide perovskites, including CH$_{3}$NH$_{3}$PbBr$_{3}$, are components in cost effective, highly efficient photovoltaics, where the interactions of the molecular cations with the inorganic framework are suggested to influence the…

Lead halide perovskites such as methylammonium lead triiodide (MAPI) have outstanding optical and electronic properties for photovoltaic applications, yet a full understanding of how this solution processable material works so well is…

Anharmonicity and local disorder (polymorphism) are ubiquitous in perovskite physics, inducing various phenomena observed in scattering and spectroscopy experiments. Several of these phenomena still lack interpretation from first-principles…

Passivating defects and restricting defect mobilities in halide perovskites to increase device lifetimes has become a main field of research. Modeling structure and mobility of point defects is an essential contribution to this endeavor. We…