Revealing Large Room-Temperature Nernst Coefficients in 2D Materials by First-Principles Modeling

27 November 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Two-dimensional (2D) materials have attracted significant attention owing to their distinctive electronic, thermal, and mechanical characteristics. Recent advancements in both theoretical understanding and experimental methods have greatly contributed to the understanding of thermoelectric properties in 2D materials. However, thermomagnetic properties of 2D materials have not yet received the same amount of attention. In this work, we select promising 2D materials guided by the physics of the Nernst effect and present a thorough first-principles study of their electronic structures, carrier mobilities, and Nernst coefficients as a function of carrier concentration. Specifically, we reveal that trilayer graphene with an ABA stacking exhibits an exceptionally large Nernst coefficient of 112 μV/(KT) at room temperature. We further demonstrate that monolayer graphene, ABC-stacked trilayer graphene, and trilayer phosphorene (AAA stacking) have large Nernst coefficients at room temperature. This study establishes an ab inito framework for the quantitative study of the thermomagnetic effects in 2D materials and demonstrates high fidelity with previous experimental data.


Nernst effect
2D Materials
First principles
Ab inito

Supplementary materials

Supplementary Materials
Supplementary Materials for main paper containing computational details, full band structures, and ElecTra input parameters.


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