Gap engineering and wave function symmetry in C and BN armchair nanoribbons
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2023
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| _version_ | 1866917612257017856 |
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| author | Richaud, Elisa Serrano Latil, Sylvain Amara, Hakim Sponza, Lorenzo |
| author_facet | Richaud, Elisa Serrano Latil, Sylvain Amara, Hakim Sponza, Lorenzo |
| contents | Many are the ways of engineering the band gap of nanoribbons including application of stress, electric field and functionalization of the edges. In this article, we investigate separately the effects of these methods on armchair graphene and boron nitride nanoribbons. By means of density functional theory calculations, we show that, despite their similar structure, the two materials respond in opposite ways to these stimuli. By treating them as perturbations of a heteroatomic ladder model based on the tight-binding formalism, we connect the two behaviours to the different symmetries of the top valence and bottom conduction wave functions. These results indicate that opposite and complementary strategies are preferable to engineer the gapwidth of armchair graphene and boron nitride nanoribbons. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2302_14432 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Gap engineering and wave function symmetry in C and BN armchair nanoribbons Richaud, Elisa Serrano Latil, Sylvain Amara, Hakim Sponza, Lorenzo Mesoscale and Nanoscale Physics Many are the ways of engineering the band gap of nanoribbons including application of stress, electric field and functionalization of the edges. In this article, we investigate separately the effects of these methods on armchair graphene and boron nitride nanoribbons. By means of density functional theory calculations, we show that, despite their similar structure, the two materials respond in opposite ways to these stimuli. By treating them as perturbations of a heteroatomic ladder model based on the tight-binding formalism, we connect the two behaviours to the different symmetries of the top valence and bottom conduction wave functions. These results indicate that opposite and complementary strategies are preferable to engineer the gapwidth of armchair graphene and boron nitride nanoribbons. |
| title | Gap engineering and wave function symmetry in C and BN armchair nanoribbons |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2302.14432 |