Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons
We implemented a semi-empirical pseudopotential (SEP) method for calculating the band structures of graphene and graphene nanoribbons. The basis functions adopted are two-dimensional plane waves multiplied by several B-spline functions along the perpendicular direction. The SEP includes both local a...
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| Format: | Article |
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MDPI AG
2023-07-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/14/2066 |
| _version_ | 1797587918557020160 |
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| author | Raj Kumar Paudel Chung-Yuan Ren Yia-Chung Chang |
| author_facet | Raj Kumar Paudel Chung-Yuan Ren Yia-Chung Chang |
| author_sort | Raj Kumar Paudel |
| collection | DOAJ |
| description | We implemented a semi-empirical pseudopotential (SEP) method for calculating the band structures of graphene and graphene nanoribbons. The basis functions adopted are two-dimensional plane waves multiplied by several B-spline functions along the perpendicular direction. The SEP includes both local and non-local terms, which were parametrized to fit relevant quantities obtained from the first-principles calculations based on the density-functional theory (DFT). With only a handful of parameters, we were able to reproduce the full band structure of graphene obtained by DFT with a negligible difference. Our method is simple to use and much more efficient than the DFT calculation. We then applied this SEP method to calculate the band structures of graphene nanoribbons. By adding a simple correction term to the local pseudopotentials on the edges of the nanoribbon (which mimics the effect caused by edge creation), we again obtained band structures of the armchair nanoribbon fairly close to the results obtained by DFT. Our approach allows the simulation of optical and transport properties of realistic nanodevices made of graphene nanoribbons with very little computation effort. |
| first_indexed | 2024-03-11T00:46:39Z |
| format | Article |
| id | doaj.art-1ce6f14a87e14bd6aa69ae338879a8d5 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-11T00:46:39Z |
| publishDate | 2023-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-1ce6f14a87e14bd6aa69ae338879a8d52023-11-18T20:45:30ZengMDPI AGNanomaterials2079-49912023-07-011314206610.3390/nano13142066Semi-Empirical Pseudopotential Method for Graphene and Graphene NanoribbonsRaj Kumar Paudel0Chung-Yuan Ren1Yia-Chung Chang2Research Center for Applied Sciences, Academia Sinica, Taipei 11529, TaiwanDepartment of Physics, National Kaohsiung Normal University, Kaohsiung 824, TaiwanResearch Center for Applied Sciences, Academia Sinica, Taipei 11529, TaiwanWe implemented a semi-empirical pseudopotential (SEP) method for calculating the band structures of graphene and graphene nanoribbons. The basis functions adopted are two-dimensional plane waves multiplied by several B-spline functions along the perpendicular direction. The SEP includes both local and non-local terms, which were parametrized to fit relevant quantities obtained from the first-principles calculations based on the density-functional theory (DFT). With only a handful of parameters, we were able to reproduce the full band structure of graphene obtained by DFT with a negligible difference. Our method is simple to use and much more efficient than the DFT calculation. We then applied this SEP method to calculate the band structures of graphene nanoribbons. By adding a simple correction term to the local pseudopotentials on the edges of the nanoribbon (which mimics the effect caused by edge creation), we again obtained band structures of the armchair nanoribbon fairly close to the results obtained by DFT. Our approach allows the simulation of optical and transport properties of realistic nanodevices made of graphene nanoribbons with very little computation effort.https://www.mdpi.com/2079-4991/13/14/2066semi-empirical pseudopotential (SEP)graphenegraphene nanoribbonarmchair graphene nanoribbon (AGNRs)density-functional theory (DFT)band structure |
| spellingShingle | Raj Kumar Paudel Chung-Yuan Ren Yia-Chung Chang Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons Nanomaterials semi-empirical pseudopotential (SEP) graphene graphene nanoribbon armchair graphene nanoribbon (AGNRs) density-functional theory (DFT) band structure |
| title | Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons |
| title_full | Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons |
| title_fullStr | Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons |
| title_full_unstemmed | Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons |
| title_short | Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons |
| title_sort | semi empirical pseudopotential method for graphene and graphene nanoribbons |
| topic | semi-empirical pseudopotential (SEP) graphene graphene nanoribbon armchair graphene nanoribbon (AGNRs) density-functional theory (DFT) band structure |
| url | https://www.mdpi.com/2079-4991/13/14/2066 |
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