Extremely low thermal conductivity in BaSb2Se4: Synthesis, characterization, and DFT studies

Jana, Subhendu and Panigrahi, Gopabandhu and Ummethala, Govind and Ghosh, Arghya and Malladi, Sairam K. and Niranjan, Manish K. and Jai, Prakash (2022) Extremely low thermal conductivity in BaSb2Se4: Synthesis, characterization, and DFT studies. Journal of Solid State Chemistry, 315. pp. 1-11. ISSN 0022-4596

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We report the synthesis of black-colored crystals and a polycrystalline phase of BaSb2Se4 by high-temperature reaction of elements at 1173 ​K and 973 ​K, respectively. The X-ray diffraction studies show that it crystallizes in the monoclinic P21/c space group, and the structure is composed of one-dimensional stripes of ∞1[Sb2Se4]2− that are separated by the Ba2+ cations. The optical absorption study reveals the semiconducting nature (Eg ​= ​1.3(1) eV) of the polycrystalline BaSb2Se4 sample. A thermal conductivity (κ) study shows a gradual decrease of the κ-value from ∼0.39 ​W/mK to ∼0.29 ​W/mK on heating the polycrystalline sample from 300 ​K to 773 ​K. The DFT study of the electronic structure of BaSb2Se4 shows that the bandgap is indirect with a magnitude in the range of ∼1.0–1.6 ​eV depending on the choice of XC functional. The COHP analysis has been performed to investigate the relative strengths of chemical bonding between pertinent atoms in the BaSb2Se4 structure. © 2022 Elsevier Inc.

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IITH Creators:
IITH CreatorsORCiD
Malladi, Sai Rama Krishnahttps://orcid.org/0000-0002-0322-8137
Niranjan, Manish Khttps://orcid.org/0000-0002-4417-5107
Jai, Prakashhttps://orcid.org/0000-0002-4078-9662
Item Type: Article
Additional Information: JP thanks DST, the Government of India (GOI) 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. We also thank DST-FIST(SR/FST/PSI-215/2016) for the computational resources used in this work.
Uncontrolled Keywords: Crystal-structure; Electronic structure calculations; Optical bandgap; Solid-state syntheses; 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: 13 Sep 2022 11:46
Last Modified: 13 Sep 2022 11:46
URI: http://raiith.iith.ac.in/id/eprint/10565
Publisher URL: http://doi.org/10.1016/j.jssc.2022.123524
OA policy: https://v2.sherpa.ac.uk/id/publication/12838
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