First-Principles Study of Doped CdX(X = Te, Se) Compounds: Enhancing Thermoelectric Properties

Junfeng Jin; Fang Lv; Wei Cao; Ziyu Wang

doi:10.3390/ma17081797

First-Principles Study of Doped CdX(X = Te, Se) Compounds: Enhancing Thermoelectric Properties

Materials (Basel). 2024 Apr 14;17(8):1797. doi: 10.3390/ma17081797.

Authors

Junfeng Jin¹, Fang Lv², Wei Cao^{1

2}, Ziyu Wang^{1

2}

Affiliations

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.

Keywords: doped CdX compounds; first-principles calculations; isovalent doping; thermoelectric.

Abstract

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