Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe
Source abstract
Abstract
Abstract Here, a new route is proposed for the minimization of lattice thermal conductivity in MnTe through considerable increasing phonon scattering by introducing dense lattice distortions. Dense lattice distortions can be induced by Cu and Ag dopants possessing large differences in atom radius with host elements, which causes strong phonon scattering and results in extremely low lattice thermal conductivity. Density functional theory (DFT) calculations reveal that Cu and Ag codoping enables multiple valence band convergence and produces a high density of state values in the electronic structure of MnTe, contributing to the large Seebeck coefficient. Cu and Ag codoping not only optimizes the Seebeck coefficient but also substantially increases the carrier concentration and electrical conductivity, resulting in the significant enhancement of power factor. The maximum power factor reaches 11.36 µW cm−1K−2 in Mn0.98Cu0.04Ag0.04Te. Consequently, an outstanding ZT of 1.3 is achieved for Mn0.98Cu0.04Ag0.04Te by these synergistic effects. This study provides guidelines for developing high‐performance thermoelectric materials through the rational design of effective dopants.
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Research context
OpenAlex topics: Advanced Thermoelectric Materials and Devices · Chalcogenide Semiconductor Thin Films · Heusler alloys: electronic and magnetic properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
MIIT Key Laboratory of Advanced Metallic and Intermetallic Materials Technology School of Materials Science and Engineering Nanjing University of Science and Technology Nanjing 210094 China
National Laboratory of Solid State Microstructures College of Engineering and Applied Sciences and Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing 210093 China
Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Hefei 230031 China
State Key Laboratory of Materials‐Oriented Chemical Engineering College of Chemical Engineering Nanjing Tech University Nanjing 211816 China
Department of Physics University of Warwick Coventry CV4 7AL United Kingdom
Advanced Research Institute of Multidisciplinary Sciences Qufu Normal University Qufu Shandong Province 273165 China
Funding
National Natural Science Foundation of China · Fundamental Research Funds for the Central Universities
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