Sulfur Vacancy-Driven Band Splitting and Phonon Anharmonicity Enhance the Thermoelectric Performance in n-Type CuFeS2
Source abstract
Abstract
Ternary chalcogenides of CuFeS 2– x ( x = 0.00–0.20) chalcopyrites were synthesized via vacuum melting reaction/uniaxial hot pressing, and their thermoelectrical properties were investigated at temperatures ranging from 315 to 605 K. The crystal structures and microstructures of all samples were examined using powder X-ray diffraction and scanning electron microscopy, respectively. X-ray photoelectron spectroscopy (XPS) was utilized to validate the oxidation states of Cu 1+, Fe 3+, and S 2– in CuFeS 2– x . As sulfur vacancy increased, the power factor, S 2 σ, increased from ∼0.18 mW/mK 2 for CuFeS 2 to ∼0.20 mW/mK 2 for CuFeS 1.8 at 605 K due to an increase in the carrier concentration, as evidenced by theoretical calculations using density functional theory (DFT). Additionally, the total thermal conductivity, κ total, was significantly reduced from ∼2.26 to ∼0.83 W/mK at 605 K for the compositions of CuFeS 2 and CuFeS 1.8, respectively, owing to the enhanced phonon scattering from the strong acoustic phonon coupling, Umklapp process, and sulfur vacancy-driven low group velocity. Consequently, the sulfur-deficient CuFeS 1.8 sample exhibited the highest thermoelectric figure of merit, zT, of 0.14 at 605 K with a notably high hardness of 158 Hv, proving that it is an efficient thermoelectric material for intermediate temperatures.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Advanced Thermoelectric Materials and Devices · Chalcogenide Semiconductor Thin Films · Quantum Dots Synthesis And Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Laboratory for Energy and Advanced Devices (LEAD), Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulathur, Chengalpattu 603 203, Tamilnadu, India
Department of Physics and Nanotechnology, SRM Institute of Science and Technology, Kattankulat hur, Chengalpattu 603 203, Tamilnadu, India
Department of Chemistry, School of Advanced Sciences, Vellore Institute of Technology (VIT), Vellore 632 014, Tamilnadu, India
New Chemistry Unit, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore 560 064, India
Department of Metallurgical and Materials Engineering, Indian Institute of Technology Madras (IIT-Madras), Chennai 600 036, India
Centre of Excellence in Ceramics Technologies for Futuristic Mobility, Indian Institute of Technology Madras (IIT-Madras), Chennai 600 036, India
Laboratory for Energy and Advanced Devices (LEAD), Department of Materials Science and Metallurgical Engineering, Indian Institute of Technology Hyderabad, Kandi, Telangana 502 284, India
Funding
Science and Engineering Research Board
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