Single crystal growth and surface chemical stability of KPb2Br5

Atuchin, Victor V.; Исаенко, Л. И.; Kesler, V. G.; Tarasova, A. Yu.

doi:10.1016/j.jcrysgro.2010.10.039

Cited by 27 publications

(11 citation statements)

References 43 publications

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“…The above theoretical data are in remarkable agreement with recent experimental measurements of the energy distribution of the valence Br p states in Tl 4 HgBr 6 . It should be pointed out that Br 4p state contribution over the valence band is a general feature of bromide crystals, as shown in several studies. − …”

Section: Resultssupporting

confidence: 89%

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl₄HgBr₆Single Crystal

Lavrentyev

Gabrelian

et al. 2016

Inorg. Chem.

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Density functional theory (DFT) calculations within the concept of the MBJ+U+SO (modified Becke-Johnson potential + U + spin orbit) approach were performed for a TlHgBr single crystal for the first time assuming weak noncentrosymmetry (space group P4nc). Excellent agreement was achieved between the calculated and experimental band-gap-energy magnitudes as well as the density of electronic states measured by the X-ray photoelectron spectroscopy method. It is a very principal result because usually the DFT calculations underestimate the energy-gap values. In the present study, we carry out calculations of the optical properties (absorption coefficient, real and imaginary parts of the dielectric function, electron energy-loss spectrum, refractive index, extinction coefficient, and optical reflectivity dispersions). It has been established that the principal origin of the observed weak acentricity is determined by delocalized band states at the top of the valence band originating from the p states of the Br atoms.

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Section: Resultssupporting

confidence: 89%

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl₄HgBr₆Single Crystal

Lavrentyev

Gabrelian

et al. 2016

Inorg. Chem.

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“…The discovery of new solid-state materials for emerging applications is extremely important, and many crystals with such specific characteristics as nonlinear-optical properties, wide transparency range, low compressibility, negative thermal expansion, photoluminescence properties, and promising electronic and magnetic parameters were designed and evaluated in the past few years. − Recently, inorganic lead halide perovskite-related compounds have become promising functional materials for optoelectronic applications because of their remarkable spectroscopic and electronic properties, including tunable band gap and appropriate chemical stability. − Earlier, cesium lead halides and other closely related compounds were obtained in the macroscopic forms of thin films, powders, and bulk crystals using different technological approaches, and many key physical properties were measured, which yields a basis for a wide comparison and selection of optimal materials for use at a nanoscale. − Intrinsically, the specific physical properties of lead halides originate from the PbX 6 basic functional units existing in the perovskite-related crystals. From a structural point of view, on the basis of the PbX 6 octahedra connection, the lead perovskite dimensionality was classified into zero-dimensional (0D), two-dimensional (2D), and three-dimensional (3D) structures.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb₂(Cl_1–xBr_x)₅

et al. 2018

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Exploring new perovskite-related solid-state materials and the investigating composition-dependent structural and physical properties are highly important for advanced functional material development. Herein, we present the successful hydrothermal synthesis of tetragonal CsPbCl and the anion-exchange phase formation of CsPb(ClBr ) ( x = 0-1) solid solutions. The CsPb(ClBr ) crystal structures, which crystallize in the tetragonal system, space group I4/ mcm, with parameters similar to those of CsPbCl, have been determined by Rietveld analysis. The optical band gap was obtained by UV-vis spectroscopy, and the band structure was further calculated by the full-potential method within the generalized gradient approximation. It was revealed that the band gap in CsPb(ClBr ) solid solutions can be tuned over the range of 4.5-3.8 eV by anion substitution.

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“…Detailed information on the efficient methods of halide charge preparation and growth set up can be found elsewhere [15][16][17]30,[36][37][38]. The main problem is to avoid oxide and hydroxide contaminations.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Crystal growth and electronic structure of low-temperature phase SrMgF4

Atuchin

Goloshumova

Исаенко

et al. 2016

Journal of Solid State Chemistry

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Single crystal growth and surface chemical stability of KPb2Br5

Cited by 27 publications

References 43 publications

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl₄HgBr₆Single Crystal

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl₄HgBr₆Single Crystal

Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb₂(Cl_1–xBr_x)₅

Crystal growth and electronic structure of low-temperature phase SrMgF4

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Single crystal growth and surface chemical stability of KPb2Br5

Cited by 27 publications

References 43 publications

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl4HgBr6Single Crystal

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl4HgBr6Single Crystal

Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb2(Cl1–xBrx)5

Crystal growth and electronic structure of low-temperature phase SrMgF4

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Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl₄HgBr₆Single Crystal

Manifestation of Anomalous Weak Space-Charge-Density Acentricity for a Tl₄HgBr₆Single Crystal

Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb₂(Cl_1–xBr_x)₅