相关论文: Stability Engineering of Halide Perovskite via Mac…
We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI$_3$. Specifically, we test how the inclusion of…
Despite the tremendous interest in halide perovskites in solar cells, the reason that the all-inorganic perovskite CsPbI$_3$ is unstable at room temperature remains mysterious. Here single-crystal X-ray diffraction and powder pair…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
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…
Explainable machine learning can help to discover new physical relationships for material properties. To understand the material properties that govern the activation energy for oxygen diffusion in perovskites and pyrochlores, we build a…
Elpasolite is the predominant quaternary crystal structure (AlNaK$_2$F$_6$ prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning model to calculate density functional theory quality formation…
In this perspective, we explore the insights into the device physics of perovskite solar cells gained from modeling and simulation of these devices. We discuss a range of factors that influence the modeling of perovskite solar cells,…
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…
The motion of particles through density-stratified interfaces is a common phenomenon in environmental and engineering applications. However, the mechanics of particle-stratification interactions in various combinations of particle and fluid…
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…
Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general…
Two-dimensional (2D) organic-inorganic perovskites have recently attracted increasing attention due to their great environmental stability, remarkable quantum confinement effect and layered characteristic. Heterostructures consisting of 2D…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
Progress in the application of machine learning (ML) methods to materials design is hindered by the lack of understanding of the reliability of ML predictions, in particular for the application of ML to small data sets often found in…
Design and modification of the interfaces, always a critical issue for semiconductor devices, has become the primary tool to harness the full potential of halide perovskite (HaP)-based ones. In particular the outstanding improvements in HaP…
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…
Halide perovskites are promising semiconductors for inexpensive, high-performance optoelectronics. Despite a remarkable defect tolerance compared to conventional semiconductors, perovskite thin films still show substantial microscale…
Structural phase transitions as a function of temperature dictate the structure--functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties…
Mixed-halide perovskites (MHPs) offer good band gap tunability by stoichiometry changes, which is an essential property for the creation of multijunction solar cells. However, under illumination, halide ions in MHP segregate and create I-…
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…