What is it about?
The massive amount of wasted heat energy from industry has pushed the development of thermoelectric (TE) materials that directly convert heat into electricity to a new level of concern. Recently, multicomponent alloys such as GeTe-based and PbSe-based high-entropy (HE) chalcogenides have attracted a great deal of attention due to their potential application as TE materials. The nature of the interatomic bonding, lattice distortion(LD), and the electronic structure in this class of materials is not fully understood. Herein , we report a comprehensive computational investigation of nine GeTe-based HE alloys with eight metallic elements (Ag, Pb, Sb, Bi, Cu, Cd, Mn, and Sn) with large supercells of 1080 atoms each; seven PbSe-based HE solid solutions: Pb0.99-ySb0.012SnySe1-2xTexSx (x = 0.1, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, with y = 0) with supercells of 1000 atoms each; and five Pb0.99-ySb0.012SnySe1-2xTexSx (y = 0.05, 0.1, 0.15, 0.2, 0.25 with x = 0.25) solid solutions with supercells of 1000 atoms each. All these HE models are theoretically investigated for the first time. The electronic structure, interatomic bonding, charge transfer, and lattice distortion(LD) are investigated by first-principles calculations based on density functional theory (DFT). Multi-component HE alloys can cause a significant LD, which affects their mechanical, thermal, and TE properties.
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Why is it important?
This work provides a solid database for high-entropy chalcogenides and a road map for many potential applications. Moreover, the computational procedure we developed can be used to design new high-entropy chalcogenides for specific thermoelectric applications.
Perspectives
Writing this article was a great pleasure as it has co-authors with whom I have had long standing collaborations. This article also lead to rare materials science(high-entropy alloys) groups contacting me and ultimately to a greater involvement in rare materials science research.
Sahib Hasan
University of Missouri Kansas City
Read the Original
This page is a summary of: First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides, Journal of Applied Physics, February 2024, American Institute of Physics,
DOI: 10.1063/5.0196796.
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