CuSnSe (CTS) ternary chalcogenides have potential applications in thermoelectrics for they crystallize in a high-symmetry cubic structure and consist of earth-abundant and eco-friendly elements. However, the pristine CTS does not have optimal thermoelectric (TE) performance (ZT = 0.35 at ∼700 K), so further investigation is required in this regard. In this work, we propose an incorporation of InTe with a defect zinc-blende cubic structure into CTS, aiming to regulate the electronic and phonon transport mechanism simultaneously. The first-principles calculation reveals that the element In favors the residing at a vacancy site as an interstitial atom while Te at the Se site, which leads to band convergence and degeneracy, respectively. As a result, the electrical property improves with a 22% increase in the power factor (PF), and at the same time, the lattice thermal conductivity (κ) reduces to 0.31 W K m at 718 K. Synergistic engineering realizes a remarkable improvement in TE performance with the highest figure of merit (ZT) of 0.92 at 718 K. This value is ∼3 times that of the pristine CTS and stands among the highest in the CuSnSe family so far, which proves that the incorporation of InTe into CTS is a good proposal.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acsami.2c14688 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites.
Sci Rep
December 2024
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, 474 011, India.
This study presents a comprehensive investigation into the intrinsic properties of RNiP (where R = Sm, Eu) filled skutterudite, employing the full-potential linearized augmented plane wave method within density functional theory (DFT) simulations using the WIEN2k framework. Structural, phonon stability, mechanical, electronic, magnetic, transport, thermal, and optical properties are thoroughly explored to provide a holistic understanding of these materials. Initially, the structural stability of SmNiP and EuNiP is rigorously evaluated through ground-state energy calculations obtained from structural optimizations, revealing a preference for a stable ferromagnetic phase over competing antiferromagnetic and non-magnetic phases.
View Article and Find Full Text PDFinvestigations on hydrodynamic phonon transport: From diffusion to convection.
Int J Heat Mass Transf
March 2024
Department of Mechanical and Aerospace Engineering, University of California, Los Angeles, CA 90095, United States of America.
In classical theory, heat conduction in solids is regarded as a diffusion process driven by a temperature gradient, whereas fluid transport is understood as convection process involving the bulk motion of the liquid or gas. In the framework of theory, which is directly built upon quantum mechanics without relying on measured parameters or phenomenological models, we observed and investigated the fluid-like convective transport of energy carriers in solid heat conduction. Thermal transport, carried by phonons, is simulated in graphite by solving the Boltzmann transport equation using a Monte Carlo algorithm.
View Article and Find Full Text PDFOptimization of Thermoelectric Performance in p-Type SnSe Crystals Through Localized Lattice Distortions and Band Convergence.
Adv Sci (Weinh)
December 2024
Shenzhen Key Laboratory of Advanced Thin Films and Applications, College of Physics and optoelectronic engineering, Shenzhen University, Shenzhen, 518060, P. R. China.
Crystalline thermoelectric materials, especially SnSe crystals, have emerged as promising candidates for power generation and electronic cooling. In this study, significant enhancement in ZT is achieved through the combined effects of lattice distortions and band convergence in multiple electronic valence bands. Density functional theory (DFT) calculations demonstrate that cation vacancies together with Pb substitutional doping promote the band convergence and increase the density of states (DOS) near the Fermi surface of SnSe, leading to a notable increase in the Seebeck coefficient (S).
View Article and Find Full Text PDFHigh-performance infrared light sources have significantly influenced the fields of photonics and optoelectronics. However, achieving infrared light emission with low energy consumption, high brightness, and rapid response remains a huge challenge. Single-walled carbon nanotubes (SWCNTs) could be an important candidate for infrared light emitters because of their superior electron mobility and phonon transport efficiency.
View Article and Find Full Text PDFTheoretical Insights into High- Superconductivity of Structurally Ordered YThH: A First-Principles Study.
ACS Omega
December 2024
Research Center for Advanced Computing Infrastructure, JAIST, 1-1 Asahidai, Nomi 923-1211, Ishikawa, Japan.
There has been a marked increase in interest in high-temperature superconductors over the past few years, sparked by their potential to revolutionize multiple fields, including energy generation and transportation. A particularly promising avenue of exploration has emerged in the form of ternary superhydrides, compounds composed of hydrogen along with two other rare-earth elements. Our investigation focuses on the search for Y-Th-H ternary compounds; employing an evolutionary search methodology complemented by electron-phonon calculations reveals a stable superhydride, 6̅2-YThH, capable of exhibiting a critical temperature ( ) as high as 222 K at 200 GPa along a few low- novel hydrides.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!