Affiliation:
1. The Institute of Technological Sciences, Wuhan University, Wuhan 430060, China
2. Key Laboratory of Artificial Micro- and Nano- Structures of Ministry of Education, School of Physics and Technology, Wuhan University, Wuhan 430072, China
Abstract
Isovalent doping offers a method to enhance the thermoelectric properties of semiconductors, yet its influence on the phonon structure and propagation is often overlooked. Here, we take CdX (X=Te, Se) compounds as an example to study the role of isovalent doping in thermoelectrics by first-principles calculations in combination with the Boltzmann transport theory. The electronic and phononic properties of Cd8Se8, Cd8Se7Te, Cd8Te8, and Cd8Te7Se are compared. The results suggest that isovalent doping with CdX significantly improves the thermoelectric performance. Due to the similar properties of Se and Te atoms, the electronic properties remain unaffected. Moreover, doping enhances anharmonic phonon scattering, leading to a reduction in lattice thermal conductivity. Our results show that optimized p-type(n-type) ZT values can reach 3.13 (1.33) and 2.51 (1.21) for Cd8Te7Se and Cd8Se7Te at 900 K, respectively. This research illuminates the potential benefits of strategically employing isovalent doping to enhance the thermoelectric properties of CdX compounds.
Funder
National Natural Science Foundation of China
Fundamental Research Funds for the Central Universities
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