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Updated: Jul 1, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Revealing large room-temperature Nernst coefficients in 2D materials by first-principles modeling.
S Emad Rezaei1, Peter Schindler1
1Northeastern University, Department of Mechanical and Industrial Engineering, Boston, MA 02115, USA. p.schindler@northeastern.edu.
Researchers explored thermomagnetic properties in two-dimensional (2D) materials, finding ABA-stacked trilayer graphene shows a large Nernst coefficient. This work provides a framework for studying these effects in 2D materials.
Area of Science:
- Condensed Matter Physics
- Materials Science
Background:
- Two-dimensional (2D) materials possess unique electronic, thermal, and mechanical properties.
- While thermoelectric properties are well-studied, thermomagnetic properties remain less explored.
- The Nernst effect is a key thermomagnetic phenomenon.
Purpose of the Study:
- To investigate the thermomagnetic properties of promising 2D materials.
- To establish a first-principles computational framework for Nernst effect studies.
- To identify 2D materials with significant Nernst coefficients.
Main Methods:
- First-principles calculations of electronic structures.
- Simulation of carrier mobilities and Nernst coefficients.
- Systematic analysis as a function of carrier concentration.
Main Results:
- ABA-stacked trilayer graphene exhibits a large Nernst coefficient (112 μV/K) at room temperature.
- Monolayer graphene, ABC-stacked trilayer graphene, and trilayer phosphorene also show high Nernst coefficients.
- The study validates the computational framework against experimental data.
Conclusions:
- This work provides a quantitative, ab initio framework for studying thermomagnetic effects in 2D materials.
- Several 2D materials demonstrate potential for applications leveraging the Nernst effect.
- Highlights the importance of exploring thermomagnetic properties in 2D systems.
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