Electronic structures of two-dimensional hydrogenated bilayer diamond films with Si dopant and Si-V center
The structural, electronic and optical properties of two-dimensional hydrogen-terminated bilayer diamond films (2D-HBDF) with silicon (Si) dopant and silicon-vacancy (Si-V) center are investigated by first-principles calculations. The two positions of substitutional Si are energetically favorable wi...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2019-06-01
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| Series: | Results in Physics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379719303456 |
| _version_ | 1818176686105034752 |
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| author | Dongchao Qiu Qiliang Wang Shaoheng Cheng Nan Gao Hongdong Li |
| author_facet | Dongchao Qiu Qiliang Wang Shaoheng Cheng Nan Gao Hongdong Li |
| author_sort | Dongchao Qiu |
| collection | DOAJ |
| description | The structural, electronic and optical properties of two-dimensional hydrogen-terminated bilayer diamond films (2D-HBDF) with silicon (Si) dopant and silicon-vacancy (Si-V) center are investigated by first-principles calculations. The two positions of substitutional Si are energetically favorable with similar band structures compared to the pristine 2D-HBDF. For Si-V center, the flat intermediate bands originated from the complex impurities appear in band gap. Especially, the ground state of paramagnetic or nonmagnetic for the case of Si-V is dependent on the distributions of Si dopant and vacancy. The calculated optical absorptions with relating to Si-V center show a high intensity in the visible light region. It reveals that the introducing vacancy (substituted Si) and their positions play an important role in modulating the electronic and optical properties of 2D-HBDF, which are helpful to construct novel low-dimensional diamond-based optoelectronic devices applied in extreme environments. Keywords: Two-dimensional diamond, Si dopant, Si-V center, Electronic properties, First-principles calculations, Absorption coefficient |
| first_indexed | 2024-12-11T20:20:08Z |
| format | Article |
| id | doaj.art-b947c019c2ff42f9b292ba2a7e744f55 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-11T20:20:08Z |
| publishDate | 2019-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-b947c019c2ff42f9b292ba2a7e744f552022-12-22T00:52:06ZengElsevierResults in Physics2211-37972019-06-0113Electronic structures of two-dimensional hydrogenated bilayer diamond films with Si dopant and Si-V centerDongchao Qiu0Qiliang Wang1Shaoheng Cheng2Nan Gao3Hongdong Li4State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, PR China; School of Science, University of Science and Technology Liaoning, Anshan 114051, PR ChinaState Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, PR ChinaState Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, PR ChinaState Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, PR China; Corresponding authors.State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, PR China; Corresponding authors.The structural, electronic and optical properties of two-dimensional hydrogen-terminated bilayer diamond films (2D-HBDF) with silicon (Si) dopant and silicon-vacancy (Si-V) center are investigated by first-principles calculations. The two positions of substitutional Si are energetically favorable with similar band structures compared to the pristine 2D-HBDF. For Si-V center, the flat intermediate bands originated from the complex impurities appear in band gap. Especially, the ground state of paramagnetic or nonmagnetic for the case of Si-V is dependent on the distributions of Si dopant and vacancy. The calculated optical absorptions with relating to Si-V center show a high intensity in the visible light region. It reveals that the introducing vacancy (substituted Si) and their positions play an important role in modulating the electronic and optical properties of 2D-HBDF, which are helpful to construct novel low-dimensional diamond-based optoelectronic devices applied in extreme environments. Keywords: Two-dimensional diamond, Si dopant, Si-V center, Electronic properties, First-principles calculations, Absorption coefficienthttp://www.sciencedirect.com/science/article/pii/S2211379719303456 |
| spellingShingle | Dongchao Qiu Qiliang Wang Shaoheng Cheng Nan Gao Hongdong Li Electronic structures of two-dimensional hydrogenated bilayer diamond films with Si dopant and Si-V center Results in Physics |
| title | Electronic structures of two-dimensional hydrogenated bilayer diamond films with Si dopant and Si-V center |
| title_full | Electronic structures of two-dimensional hydrogenated bilayer diamond films with Si dopant and Si-V center |
| title_fullStr | Electronic structures of two-dimensional hydrogenated bilayer diamond films with Si dopant and Si-V center |
| title_full_unstemmed | Electronic structures of two-dimensional hydrogenated bilayer diamond films with Si dopant and Si-V center |
| title_short | Electronic structures of two-dimensional hydrogenated bilayer diamond films with Si dopant and Si-V center |
| title_sort | electronic structures of two dimensional hydrogenated bilayer diamond films with si dopant and si v center |
| url | http://www.sciencedirect.com/science/article/pii/S2211379719303456 |
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