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Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons
Raj Kumar Paudel1,2,3, Chung-Yuan Ren4, Yia-Chung Chang1,5
1Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan.
Nanomaterials (Basel, Switzerland)
|July 29, 2023
Summary
We developed an efficient semi-empirical pseudopotential (SEP) method to accurately calculate the electronic band structures of graphene and graphene nanoribbons, significantly reducing computational cost compared to density-functional theory (DFT). This approach enables faster simulation of graphene nanodevices.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Physics
Background:
- Graphene and its nanoribbons are promising materials for next-generation electronics.
- Accurate calculation of their electronic band structures is crucial for device design.
- Existing methods like density-functional theory (DFT) can be computationally intensive.
Purpose of the Study:
- To develop a computationally efficient method for calculating the band structures of graphene and graphene nanoribbons.
- To validate the accuracy of the proposed method against DFT calculations.
- To enable efficient simulation of graphene nanodevice properties.
Main Methods:
- Implementation of a semi-empirical pseudopotential (SEP) method.
- Utilizing two-dimensional plane waves combined with B-spline functions for basis sets.
- Parametrization of SEP local and non-local terms using DFT-derived quantities.
- Inclusion of an edge correction term for nanoribbon calculations.
Main Results:
- The SEP method accurately reproduced the band structure of graphene with negligible difference compared to DFT.
- The method demonstrated high efficiency, significantly outperforming DFT.
- Simulations of armchair graphene nanoribbons using SEP with edge correction closely matched DFT results.
Conclusions:
- The developed SEP method offers a computationally inexpensive and accurate alternative for calculating graphene and graphene nanoribbon band structures.
- This approach facilitates the simulation of optical and transport properties in graphene nanodevices.
- The method's efficiency allows for the study of more complex and realistic nanodevices.
