Electronic energy structure of MBiS2 (M = Li, Na, K) calculated with allowance for the difference between the M-S and Bi-S bond lengths

Gabrel′yan, B. V.; Lavrentiev, A. A.; Nikiforov, I. Ya.; Соболев, В. В.

doi:10.1007/s10947-008-0140-2

Cited by 16 publications

(23 citation statements)

References 5 publications

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“…Similar to the formation of I-III-VI 2 analogues of the zincblende II-VI compounds, one may form I-III-VI 2 rocksalt compounds based on the PbS and PbSe rocksalt phases. [79][80][81] These include Pb-free chalcogenides with an octahedrally-coordinated Bi 3+ cation.…”

Section: ) Binary Halides Sulfides and Selenides Stabilized In Cumentioning

confidence: 99%

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

et al. 2015

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The emergence of methyl-ammonium lead halide (MAPbX 3 ) perovskites motivates the identification of unique properties giving rise to exceptional bulk transport properties, and identifying future materials with similar properties. Here, we propose that this "defect tolerance" emerges from fundamental electronic structure properties, including the orbital character of the conduction and valence band extrema, the effective masses, and the static dielectric constant. We use MaterialsProject.org searches and detailed electronic-structure calculations to demonstrate these properties in other materials than MAPbX 3 . This framework of materials discovery may be applied more broadly, to accelerate discovery of new semiconductors based on emerging understanding of recent successes.Corresponding authors: Riley E. Brandt

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Section: ) Binary Halides Sulfides and Selenides Stabilized In Cumentioning

confidence: 99%

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

et al. 2015

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“…The modified augmented plane wave method (WIEN2k program) and HSE06 single-point calculations were employed to study the electronic energy structure of NaBiS 2 . According to the difference of the theoretical model, the bandgap value varied between 1.12 eV and 1.37 eV [32,33]. The optical properties of NaBiS 2 were investigated first using diffuse-reflectance UV-Vis-NIR spectrophotometry.…”

Section: Resultsmentioning

confidence: 99%

NaBiS2 as a Novel Indirect Bandgap Full Spectrum Photocatalyst: Synthesis and Application

2020

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Photocatalysts with a superior activity range, from ultraviolet (UV) to near-infrared (NIR) light, are attractive for solar utilization. From this perspective, sulfides are promising due to their narrower bandgap than oxides. In this report, NaBiS 2 was synthesized hydrothermally under mild conditions by adjusting the alkaline amount. The rough NaBiS 2 nanosheets possessed various surface atomic configurations on their surfaces, including amorphous clusters and amorphous nano-domains, revealed by HRTEM. A theoretical investigation of the band structure employing the density functional theory (DFT) method for the first time indicated that NaBiS 2 is an indirect bandgap semiconductor with a narrow bandgap of 1.02 eV. Experimentally, it showed excellent photocatalytic activity for the degradation of methyl blue under UV, visible light and NIR light due to its experimental bandgap width of 1.32 eV. A degradation rate of 99.6% was reached after 80 min under full spectrum irradiation.

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“…Of note, the K-S bond lengthens in K 3 BiS 3 , before shortening to 3.02 Å in the final Fm m 3 structure. 78 In contrast, the bismuth coordination sphere does not undergo a gradual progression.…”

Section: Methodsmentioning

confidence: 99%

Mechanistic insight of KBiQ₂ (Q = S, Se) using panoramic synthesis towards synthesis-by-design

et al. 2021

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Electronic energy structure of MBiS2 (M = Li, Na, K) calculated with allowance for the difference between the M-S and Bi-S bond lengths

Cited by 16 publications

References 5 publications

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

NaBiS2 as a Novel Indirect Bandgap Full Spectrum Photocatalyst: Synthesis and Application

Mechanistic insight of KBiQ₂ (Q = S, Se) using panoramic synthesis towards synthesis-by-design

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Electronic energy structure of MBiS2 (M = Li, Na, K) calculated with allowance for the difference between the M-S and Bi-S bond lengths

Cited by 16 publications

References 5 publications

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites

NaBiS2 as a Novel Indirect Bandgap Full Spectrum Photocatalyst: Synthesis and Application

Mechanistic insight of KBiQ2 (Q = S, Se) using panoramic synthesis towards synthesis-by-design

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Mechanistic insight of KBiQ₂ (Q = S, Se) using panoramic synthesis towards synthesis-by-design