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Single crystal

About: Single crystal is a research topic. Over the lifetime, 59617 publications have been published within this topic receiving 870828 citations.


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Journal ArticleDOI
TL;DR: It is found that the chemical and physical properties of these materials strongly depend on the preparation method, and the properties of the title hybrid materials with those of the "all-inorganic" CsSnI3 and CsPbI3 prepared using identical synthetic methods.
Abstract: A broad organic–inorganic series of hybrid metal iodide perovskites with the general formulation AMI3, where A is the methylammonium (CH3NH3+) or formamidinium (HC(NH2)2+) cation and M is Sn (1 and 2) or Pb (3 and 4) are reported. The compounds have been prepared through a variety of synthetic approaches, and the nature of the resulting materials is discussed in terms of their thermal stability and optical and electronic properties. We find that the chemical and physical properties of these materials strongly depend on the preparation method. Single crystal X-ray diffraction analysis of 1–4 classifies the compounds in the perovskite structural family. Structural phase transitions were observed and investigated by temperature-dependent single crystal X-ray diffraction in the 100–400 K range. The charge transport properties of the materials are discussed in conjunction with diffuse reflectance studies in the mid-IR region that display characteristic absorption features. Temperature-dependent studies show a ...

4,372 citations

Journal ArticleDOI
TL;DR: A detailed comparison of single-crystal diffraction data collected with Ag Kα and Mo’™Kα microsources (IµS) indicates that the Ag”Kα data are better when absorption is significant.
Abstract: The quality of diffraction data obtained using silver and molybdenum microsources has been compared for six model compounds with a wide range of absorption factors. The experiments were performed on two 30 W air-cooled Incoatec IµS microfocus sources with multilayer optics mounted on a Bruker D8 goniometer with a SMART APEX II CCD detector. All data were analysed, processed and refined using standard Bruker software. The results show that Ag Kα radiation can be beneficial when heavy elements are involved. A numerical absorption correction based on the positions and indices of the crystal faces is shown to be of limited use for the highly focused microsource beams, presumably because the assumption that the crystal is completely bathed in a (top-hat profile) beam of uniform intensity is no longer valid. Fortunately the empirical corrections implemented in SADABS, although originally intended as a correction for absorption, also correct rather well for the variations in the effective volume of the crystal irradiated. In three of the cases studied (two Ag and one Mo) the final SHELXL R1 against all data after application of empirical corrections implemented in SADABS was below 1%. Since such corrections are designed to optimize the agreement of the intensities of equivalent reflections with different paths through the crystal but the same Bragg 2θ angles, a further correction is required for the 2θ dependence of the absorption. For this, SADABS uses the transmission factor of a spherical crystal with a user-defined value of μr (where μ is the linear absorption coefficient and r is the effective radius of the crystal); the best results are obtained when r is biased towards the smallest crystal dimension. The results presented here suggest that the IUCr publication requirement that a numerical absorption correction must be applied for strongly absorbing crystals is in need of revision.

2,639 citations

Journal ArticleDOI
TL;DR: CRYSTALS as mentioned in this paper contains a modern crystallographic human-interface design, and novel strategies incorporating chemical knowledge and sensible crystallographic guidance into crystal structure analysis software, which can still only be achieved under very favourable conditions.
Abstract: The determination of small-molecule structures from single-crystal X-ray data is being carried out by researchers with little or no crys- tallographic training. At the same time, completely automatic crystal structure analysis can still only be achieved under very favourable conditions. Many of the problems that cause automatic systems to fail could be resolved with suitable chemical insight, and until this is built- in, programs continue to need human guidance. CRYSTALS version 12 contains a modern crystallographic human-interface design, and novel strategies incorporating chemical knowledge and sensible crystallographic guidance into crystal structure analysis software.

2,573 citations

Journal ArticleDOI
TL;DR: HBN is shown to be a promising material for compact ultraviolet laser devices because it has a direct bandgap in the ultraviolet region and evidence for room-temperature ultraviolet lasing at 215 nm by accelerated electron excitation is provided.
Abstract: The demand for compact ultraviolet laser devices is increasing, as they are essential in applications such as optical storage, photocatalysis, sterilization, ophthalmic surgery and nanosurgery. Many researchers are devoting considerable effort to finding materials with larger bandgaps than that of GaN. Here we show that hexagonal boron nitride (hBN) is a promising material for such laser devices because it has a direct bandgap in the ultraviolet region. We obtained a pure hBN single crystal under high-pressure and high-temperature conditions, which shows a dominant luminescence peak and a series of s-like exciton absorption bands around 215 nm, proving it to be a direct-bandgap material. Evidence for room-temperature ultraviolet lasing at 215 nm by accelerated electron excitation is provided by the enhancement and narrowing of the longitudinal mode, threshold behaviour of the excitation current dependence of the emission intensity, and a far-field pattern of the transverse mode.

2,550 citations

Journal ArticleDOI
TL;DR: In this article, it was shown that the Reuss and Voigt approximations can be used to estimate, accurately, the mean sound velocity of a crystal, which is proportioned to the Debye temperature.

2,488 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
2023485
20221,042
20211,353
20201,795
20191,797
20181,782