Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I)

Brik, M.G.; Kityk, I.V.

doi:10.1016/j.jpcs.2011.07.016

Cited by 111 publications

(75 citation statements)

References 61 publications

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“…1(b), the X ion at the apex of the octahedron along the z-axis is replaced by the other halogen ion X Table I. The results are in good agreement with the available experiment data [25][26][27][28][29] and the theoretical prediction reported by Brik et al 24 The lattice constants and bond length in the octahedron of these crystals are shown in Fig. 2(a), 2(b), 2(c) and Fig.…”

Section: Resultssupporting

confidence: 87%

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Wang

Shi

2015

AIP Advances

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We studied the crystal structures, electronic structures and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′, X=Cl, Br, I) compounds using the first-principles calculation. Our optimized structures agree well with experimental and theoretical results. Band structure calculations, using the modified Becke-Johnson (mBJ) potential method, indicate that these compounds (with the exception of Cs2PbX2′I4) are semiconductors with the direct band gap ranging from 0.36 to 4.09 eV. We found the compounds Cs2GeBr2I4, Cs2GeCl2I4, Cs2GeI2Br4, Cs2SnI6, and Cs2SnBr2I4 may be good candidates for lead-free solar energy absorber materials.

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Section: Resultssupporting

confidence: 87%

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Wang

Shi

2015

AIP Advances

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“…X=tetravalent cation, Y=F, Cl, Br, I) 13 and cubic pyrochlores 14 were modeled with achieving good agreement between the predicted and experimental LCs values. A recent analysis of the pyrochlore structural data 15 allowed introducing a new empirical tolerance factor for the representatives of this group of compounds.…”

Section: Introductionmentioning

confidence: 78%

“…13 Inclusion of the electronegativity as one of those parameters, which determine the bonding properties, can help in handling this issue and refine further those models, based entirely on the geometrical considerations and ionic radii, when the ions in a crystal lattice are treated as incompressible hard spheres.…”

Section: Introductionmentioning

confidence: 99%

Lattice Parameters and Stability of the Spinel Compounds in Relation to the Ionic Radii and Electronegativities of Constituting Chemical Elements

2014

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A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a simple empirical model and finding its linear equation, which links together the above-mentioned quantities. The derived equation gives good agreement between the experimental and modeled values of the lattice parameters in the considered group of spinels, with an average relative error of about 1% only. The proposed model was improved further by separate consideration of several groups of spinels, depending on the nature of the anion (oxygen, sulfur, selenium/tellurium, nitrogen). The developed approach can be efficiently used for prediction of lattice constants for new isostructural materials. In particular, the lattice constants of new hypothetic spinels ZnRE 2 O 4 , CdRE 2 S4, CdRE 2 Se 4 (RE=rare earth elements) are predicted in the present paper. In addition, the upper and lower limits for the variation of the ionic radii, electronegativities and certain their combinations were established, which can be considered as stability criteria for the spinel compounds. The findings of the present paper offer a systematic overview of the structural properties of spinels and can serve as helpful guides for synthesis of new spinel compounds.3

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“…It is noteworthy that there is another type of halide double perovskite as vacancy-ordered A 2 M(IV)X 6 (M(IV)=Sn, Ti, Pd, Te, etc. ), which not only proposes direct bandgaps, but also intrinsic stability and non-/low toxicity [71][72][73]. In 2014, Kanatzidis et al [74] prepared Cs 2 SnI 6 microcrystal by a hot-injection method.…”

Section: All-inorganic Halide Double Perovskitesmentioning

confidence: 99%

Lead-Free Halide Double Perovskite Materials: A New Superstar Toward Green and Stable Optoelectronic Applications

et al. 2019

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HIGHLIGHTS• Lead-based halide perovskite materials have revealed excellent properties in optoelectronic applications. However, the material stability and the toxicity of lead still hinder their large-scale commercial applications.• Lead-free halide double perovskite materials possess the characteristics of environmental friendliness, exceptional stability and tunable optoelectronic properties.• A limited number of halide double perovskites have been synthesized, and extremely few have been developed for optoelectronic applications. Continuing effort is needed to explore more halide double perovskites and modulate the properties for their further applications.ABSTRACT Lead-based halide perovskites have emerged as excellent semiconductors for a broad range of optoelectronic applications, such as photovoltaics, lighting, lasing and photon detection. However, toxicity of lead and poor stability still represent significant challenges. Fortunately, halide double perovskite materials with formula of A 2 M(I)M(III)X 6 or A 2 M(IV)X 6 could be potentially regarded as the films still manifest low quality for photovoltaic applications. Therefore, we propose that continuing efforts are needed to develop more halide double perovskites, modulate the properties and grow high-quality films, with the aim of opening the wild practical applications.

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Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation, Y=F, Cl, Br, I)

Cited by 111 publications

References 61 publications

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Lattice Parameters and Stability of the Spinel Compounds in Relation to the Ionic Radii and Electronegativities of Constituting Chemical Elements

Lead-Free Halide Double Perovskite Materials: A New Superstar Toward Green and Stable Optoelectronic Applications

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