Tight-binding and NEGF analysis of high-performance thermoelectric transport in MXene nanoribbons

Abstract

The electronic thermoelectric properties of one-dimensional MXene nanoribbon devices were explored by adopting a tight-binding Hamiltonian coupled with the non-equilibrium Green’s function (NEGF) formalism. The model device configuration involves finite Ti₃C₂O₂, Sc₃C₂F₂, and Zr₃C₂O₂ nanoribbon channels connected to graphene electrodes. Calculations of the temperature-dependent electronic thermoelectric coefficient were performed in order to obtain the figure of merit ( ZTₑ) for the electronic contribution, Seebeck coefficient, power factor, and normalized conductance ( G/ G₀). The results revealed that the best p-type performance of Ti₃C₂O₂ is attained at 𝜇 = 0.89 eV, yielding very high ZTₑ values of 4.9 at 300 K and up to 5.5 at 500 K. On the other hand, Zr₃C₂O₂ shows the strongest n-type response, with a ZTₑ of approximately 4.7 at 300 K and with the highest conductance compared to all other studied systems. Sc₃C₂F₂ also presents a promising n-type performance with a maximum ZTₑ of approximately 3.3 at 300 K. In all the studied structures, the power factors remained moderate due to the limited number of conducting channels available in finite one-dimensional nanoribbons. These results lead to an overall, consistent assessment of the electronic thermoelectric properties across different MXene nanoribbon compositions.

Keywords

MXene device / Tight-binding approximation / Non-equilibrium green’s function (NEGF) / Thermoelectric / Low-dimensional materials

Code and data availability

MATLAB code for computational study of MXene transport properties under bias and temperature variations is available on GitHub [54].

Declaration of Competing Interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

CRediT authorship contribution statement

Omid Soltani: Writing – original draft, Visualization, Validation, Project administration, Methodology, Investigation, Data curation, Conceptualization. Mohammad Reza Jafari: Writing – review & editing, Visualization, Project administration, Investigation, Conceptualization. Aliasghar Shokri: Writing – review & editing, Visualization, Validation, Project administration, Methodology, Investigation, Data curation, Conceptualization.

Acknowledgements

This work is based upon research funded by Iran National Science Foundation (INSF) under project No. 4041916.

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