FIRST-PRINCIPLES STUDY OF THE THERMOELECTRIC PROPERTIES OF TWO-DIMENSIONAL MATERIALS SiSX (X = 1, 2)

Trần Thế Quang; Nguyễn Hoàng Linh; Đinh Thế Hưng; Lê Nhật Bằng; Đỗ Văn Trường

doi:10.34238/tnu-jst.12979

FIRST-PRINCIPLES STUDY OF THE THERMOELECTRIC PROPERTIES OF TWO-DIMENSIONAL MATERIALS SiSX (X = 1, 2)

About this article

Received: 04/06/25 Revised: 06/11/25 Published: 07/11/25

Authors

1. Tran The Quang , Thai Binh University, Viet Nam
2. Nguyen Hoang Linh, 1) Changwon National University, Republic of Korea, 2) Korea Institute of Ceramic Engineering and Technology, Republic of Korea
3. Dinh The Hung, Phenikaa School of Engineering - Phenikaa University, Vietnam
4. Le Nhat Bang, Thai Binh University, Viet Nam
5. Do Van Truong, School of Mechanical Engineering - Hanoi University of Science and Technology, Vietnam

Abstract

In this study, density functional theory, combined with the Quantum ESPRESSO simulation package, was employed to investigate the thermoelectric properties of two-dimensional materials SiS and SiS₂. The results show that the Seebeck coefficient of SiS reaches its optimal value at T = 400 K, while that of SiS₂ is maximized at T = 300 K. This indicates that both materials exhibit great potential for converting thermal energy into electrical energy. Specifically, the Seebeck coefficient of SiS is 2.53 mV/K, which is higher than that of SiS₂ at 2.22 mV/K. The electronic thermal conductivity of SiS is 8.39×10¹⁴ W/mK, significantly higher than that of SiS₂, which is 1.42×10¹⁴ W/mK. In addition, other characteristic parameters such as electrical conductivity and power factor were also analyzed to provide a more comprehensive evaluation of the thermoelectric performance of SiS and SiS₂. These findings not only shed light on the thermoelectric characteristics of two-dimensional SiS and SiS₂ but also suggest promising applications of these materials in advanced energy technologies.

Keywords

Thermoelectric properties; Density Functional Theory; Seebeck coefficient; 2D materials; Thermoelectric materials

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DOI: https://doi.org/10.34238/tnu-jst.12979

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