Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al
As a graphene-like material, h-BN has stimulated great research interest recently due to its potential application for next-generation electronic devices. Herein, a systematic theoretical investigation of electronic structures and optical properties of C-doped and Cu-Al co-doped h-BN is carried out...
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MDPI AG
2025-01-01
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| author | Qun Li Tengchao Gao Kuo Zhang Xiangming Che Guolong Ni |
| author_facet | Qun Li Tengchao Gao Kuo Zhang Xiangming Che Guolong Ni |
| author_sort | Qun Li |
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| description | As a graphene-like material, h-BN has stimulated great research interest recently due to its potential application for next-generation electronic devices. Herein, a systematic theoretical investigation of electronic structures and optical properties of C-doped and Cu-Al co-doped h-BN is carried out by the first-principles calculations. Firstly, two different C-doped h-BN structures for the para-position and ortho-position are constructed. The results show that the C ortho-doped h-BN (BCN) structure with a band gap of 3.05 eV is relatively stable, which is selected as a substate to achieve the Cu-Al co-doped h-BN. Based on this, the effect of the concentration of C atom doping on the electronic and optical properties of Cu-Al co-doped BC<sub>x</sub>N (x = 0, 11.1% and 22.2%) is investigated. The results demonstrate that the band gap of Cu-Al co-doped BC<sub>x</sub>N decreases and the optical properties improve with the increase in C atom concentration. The band gap and static dielectric constant of Cu-Al co-doped BC<sub>0</sub>N, BC<sub>1</sub>N and BC<sub>2</sub>N are 0.98 eV, 0.87 eV and 0.23 eV and 2.34, 3.03 and 3.77, respectively. As for all Cu-Al co-doped BC<sub>x</sub>N systems, the adsorption peak is red-shifted, and the peak intensity obviously decreases compared to the undoped h-BN. Additionally, the Cu-Al co-doped BC<sub>2</sub>N exhibits the best response to visible light. This work will provide valuable guidance for designing and developing h-BN-based doping systems with good performance in the field of optical and photocatalysis. |
| format | Article |
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| language | English |
| publishDate | 2025-01-01 |
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| series | Molecules |
| spelling | doaj-art-e12d392b91624e83af7c7818d34ecb162025-01-10T13:19:10ZengMDPI AGMolecules1420-30492025-01-0130119210.3390/molecules30010192Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and AlQun Li0Tengchao Gao1Kuo Zhang2Xiangming Che3Guolong Ni4College of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, ChinaCollege of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, ChinaCollege of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, ChinaCollege of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, ChinaCollege of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, ChinaAs a graphene-like material, h-BN has stimulated great research interest recently due to its potential application for next-generation electronic devices. Herein, a systematic theoretical investigation of electronic structures and optical properties of C-doped and Cu-Al co-doped h-BN is carried out by the first-principles calculations. Firstly, two different C-doped h-BN structures for the para-position and ortho-position are constructed. The results show that the C ortho-doped h-BN (BCN) structure with a band gap of 3.05 eV is relatively stable, which is selected as a substate to achieve the Cu-Al co-doped h-BN. Based on this, the effect of the concentration of C atom doping on the electronic and optical properties of Cu-Al co-doped BC<sub>x</sub>N (x = 0, 11.1% and 22.2%) is investigated. The results demonstrate that the band gap of Cu-Al co-doped BC<sub>x</sub>N decreases and the optical properties improve with the increase in C atom concentration. The band gap and static dielectric constant of Cu-Al co-doped BC<sub>0</sub>N, BC<sub>1</sub>N and BC<sub>2</sub>N are 0.98 eV, 0.87 eV and 0.23 eV and 2.34, 3.03 and 3.77, respectively. As for all Cu-Al co-doped BC<sub>x</sub>N systems, the adsorption peak is red-shifted, and the peak intensity obviously decreases compared to the undoped h-BN. Additionally, the Cu-Al co-doped BC<sub>2</sub>N exhibits the best response to visible light. This work will provide valuable guidance for designing and developing h-BN-based doping systems with good performance in the field of optical and photocatalysis.https://www.mdpi.com/1420-3049/30/1/192h-BNco-dopingelectronic structureoptical propertiesfirst-principles calculations |
| spellingShingle | Qun Li Tengchao Gao Kuo Zhang Xiangming Che Guolong Ni Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al Molecules h-BN co-doping electronic structure optical properties first-principles calculations |
| title | Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al |
| title_full | Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al |
| title_fullStr | Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al |
| title_full_unstemmed | Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al |
| title_short | Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al |
| title_sort | tuning electronic structure and optical properties of monolayered h bn by doping c cu and al |
| topic | h-BN co-doping electronic structure optical properties first-principles calculations |
| url | https://www.mdpi.com/1420-3049/30/1/192 |
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