Iranian Journal of Physics Research

Thermoelectric Properties of Y₂CX₂ (X= F, Cl, Br, I and O) Monolayers: A First-Principles Boltzmann Transport Study

Articles in Press

Document Type : Original Article

Authors

shirin amirian 1
Negin fatahi 1
mosayeb naseri 2
borhan arghavani nia 1

1 .Department of Physics, Ker.C., Islamic Azad University, Kermanshah, Iran

2 ..Department of Chemistry, Department of Physics and Astronomy, CMS – Center for Molecular Simulation, IQST – Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada, T2N 1N4

Abstract
In this research, the thermoelectric properties of two-dimensional Y₂CX₂ (X = F, Cl, Br, I, and O) structures have been investigated using semi-classical Boltzmann theory within the constant relaxation time approximation (CRTA) framework. These structures have been previously validated for structural, thermodynamic, dynamic, and mechanical stability, and their electronic, optical, and photovoltaic properties have been reported. In this study, key thermoelectric parameters were calculated and analyzed in the temperature range of 0 to 1000 K. Based on the obtained results, Y₂CCl₂ and Y₂CF₂ structures exhibit the highest thermoelectric performance with ZT values of approximately 0.578 and 0.410 at 300 K, respectively, demonstrating competitive performance compared to well-known materials such as MoS₂ (0.11), Ti₃C₂Tₓ (0.22), and Bi₂Te₃ (0.80). The comprehensive analysis of these results highlights the high potential of the Y₂CX₂ family of MXenes for converting thermal energy into electricity, particularly at high temperatures.

Keywords

Thermoelectric properties
MXenes
Seebeck coefficient
Power factor
Figure of merit
Subjects
Iranian Journal of Physics Research

Articles in Press, Accepted Manuscript
Available Online from 01 July 2026

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