Synthesis, characterization, and electronic structure of SrBi2S4

Malladi, Sairam K and Niranjan, Manish K and Prakash, J. and et al, . (2022) Synthesis, characterization, and electronic structure of SrBi2S4. Journal of Solid State Chemistry, 312. pp. 1-11. ISSN 0022-4596

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Black-colored crystals and a pure polycrystalline phase of SrBi2S4 were synthesized using the high-temperature sealed tube method. A single-crystal and powder X-ray diffraction studies established the crystal structure and phase purity of SrBi2S4, respectively. It crystallizes in the hexagonal C6h2 −P63/m (176) space group with lattice parameters of a ​= ​b ​= ​24.9335(6) Å and c ​= ​4.0946(1) Å. The structure is made up of three-dimensional 3∞ [Bi2S4]4− anionic framework with one-dimensional tunnels which are occupied by Sr atoms. The optical bandgap and temperature-dependent resistivity studies indicated semiconducting nature for polycrystalline SrBi2S4 in agreement with the theoretical DFT study. The thermal conductivity (κ) of a cold-pressed sintered disk of SrBi2S4 decreases on heating the sample. The κ values vary from ∼0.65 ​W/mK at 300 ​K to ∼0.55 ​W/mK at 773 ​K. The COHP analysis is performed to estimate the relative strength of chemical bonding between Bi–S and Sr–S pairs. © 2022 Elsevier Inc.

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IITH Creators:
IITH CreatorsORCiD
Malladi, Sairam K
Niranjan, Manish K
Prakash, J.
Item Type: Article
Additional Information: JP thanks DST-SERB, Government of India for the financial support under the early career research (ECR) award (Grant number: ECR/2017/ 000822), and IIT Hyderabad for seed grant and research facilities. SJ and GP thank MOE and IIT Hyderabad for the research fellowships. The au- thors also acknowledge DST-FIST(SR/FST/PSI-215/2016) for computa- tional resources and DST-FIST (SR/FST/ETI-421/2016) for the SEM-EDS facility used in this work. SA would like to thank UGC-DAE CSR (Indore), DST (ASEAN, PURSE, FIST, JSPS, MES, and SERB), MHRD-RUSA (R&I), and BRNS (Mumbai), TANSCHE (Chennai), for the financial support.
Uncontrolled Keywords: Crystal structure, Electronic structure calculations, Optical bandgap and resistivity, Single-crystal X-ray diffraction, Solid-state synthesis, Thermal conductivity
Subjects: Physics
Materials Engineering > Materials engineering
Divisions: Department of Chemistry
Department of Material Science Engineering
Department of Physics
Depositing User: . LibTrainee 2021
Date Deposited: 21 Jun 2022 05:22
Last Modified: 22 Jun 2022 08:54
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