Electric field tunable electronic structures and ultrahigh power conversion efficiency of BC6N/MoSe2 van der Waals heterostructure: A promising material for high-efficiency solar cell applications
A novel BC6N/MoSe2 van der Waals heterostructure (vdWH) was fabricated by stacking monolayer BC6N onto monolayer MoSe2. The structural stability, electronic structure, optical properties, and power conversion efficiency (PCE) of the BC6N/MoSe2 vdWH were systematically investigated using first-princi...
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| Published in | The Journal of physics and chemistry of solids Vol. 192; p. 112067 |
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| Main Authors | , , , , , , , , , |
| Format | Journal Article |
| Language | English |
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Elsevier Ltd
01.09.2024
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| Abstract | A novel BC6N/MoSe2 van der Waals heterostructure (vdWH) was fabricated by stacking monolayer BC6N onto monolayer MoSe2. The structural stability, electronic structure, optical properties, and power conversion efficiency (PCE) of the BC6N/MoSe2 vdWH were systematically investigated using first-principles calculations and by considering the effects of electric fields. The results indicated that the stable BC6N/MoSe2 vdWH has an indirect band gap of 1.84 eV, and exhibits a type II band alignment which is not affected by external electric fields. Additionally, the band gap of BC6N/MoSe2 decreased linearly with increasing intensity of the electric field, and the maximum band gap was 1.88 eV under an electric field of −0.05 V/Å. The optical absorptivity of the BC6N/MoSe2 vdWH increased in the visible region, with the highest optical absorptivity (23.1 %) observed in the violet region. The BC6N/MoSe2 vdWH displayed an ultrahigh PCE (22.9 %), which reached 23.6 % under an electric field of −0.05 V/Å. The PCE decreased with increasing intensity of the electric field, but was still high (19.1 %) under an electric field of 0.2 V/Å. The optimal optical absorptivity and ultrahigh and tunable PCE of the BC6N/MoSe2 vdWH indicate its great potential for application as high-efficiency solar cell materials.
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•Developed a novel BC6N/MoSe2 van der Waals heterostructure with a band gap of 1.84 eV.•BC6N/MoSe2 exhibits type-II band alignment independent of an applied external electric field.•BC6N/MoSe2 has a strong optical absorptivity of 23.1 % in the violet region.•BC6N/MoSe2 has an ultrahigh PCE (22.9 %), which can reach 23.6 % under a −0.05 V/Å electric field.•The electronic structure and PCE of BC6N/MoSe2 can be modulated using an electric field. |
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| AbstractList | A novel BC6N/MoSe2 van der Waals heterostructure (vdWH) was fabricated by stacking monolayer BC6N onto monolayer MoSe2. The structural stability, electronic structure, optical properties, and power conversion efficiency (PCE) of the BC6N/MoSe2 vdWH were systematically investigated using first-principles calculations and by considering the effects of electric fields. The results indicated that the stable BC6N/MoSe2 vdWH has an indirect band gap of 1.84 eV, and exhibits a type II band alignment which is not affected by external electric fields. Additionally, the band gap of BC6N/MoSe2 decreased linearly with increasing intensity of the electric field, and the maximum band gap was 1.88 eV under an electric field of −0.05 V/Å. The optical absorptivity of the BC6N/MoSe2 vdWH increased in the visible region, with the highest optical absorptivity (23.1 %) observed in the violet region. The BC6N/MoSe2 vdWH displayed an ultrahigh PCE (22.9 %), which reached 23.6 % under an electric field of −0.05 V/Å. The PCE decreased with increasing intensity of the electric field, but was still high (19.1 %) under an electric field of 0.2 V/Å. The optimal optical absorptivity and ultrahigh and tunable PCE of the BC6N/MoSe2 vdWH indicate its great potential for application as high-efficiency solar cell materials.
[Display omitted]
•Developed a novel BC6N/MoSe2 van der Waals heterostructure with a band gap of 1.84 eV.•BC6N/MoSe2 exhibits type-II band alignment independent of an applied external electric field.•BC6N/MoSe2 has a strong optical absorptivity of 23.1 % in the violet region.•BC6N/MoSe2 has an ultrahigh PCE (22.9 %), which can reach 23.6 % under a −0.05 V/Å electric field.•The electronic structure and PCE of BC6N/MoSe2 can be modulated using an electric field. |
| ArticleNumber | 112067 |
| Author | Han, Wei Wang, Su-Fang Xiao, Xiao-Sa Jiang, Ning-Ning Song, Yu-Ling Chen, Zheng-Yong Xie, You Jin, Xin-Wen Chen, Li-Yong Zhou, Zi-Xuan |
| Author_xml | – sequence: 1 givenname: You orcidid: 0000-0001-7229-3218 surname: Xie fullname: Xie, You email: xieyou@hotmail.com organization: College of Sciences, Xi'an University of Science and Technology, Xi'an, 710054, China – sequence: 2 givenname: Ning-Ning surname: Jiang fullname: Jiang, Ning-Ning organization: College of Sciences, Xi'an University of Science and Technology, Xi'an, 710054, China – sequence: 3 givenname: Wei surname: Han fullname: Han, Wei organization: College of Sciences, Xi'an University of Science and Technology, Xi'an, 710054, China – sequence: 4 givenname: Su-Fang surname: Wang fullname: Wang, Su-Fang organization: College of Sciences, Xi'an University of Science and Technology, Xi'an, 710054, China – sequence: 5 givenname: Li-Yong surname: Chen fullname: Chen, Li-Yong organization: College of Sciences, Xi'an University of Science and Technology, Xi'an, 710054, China – sequence: 6 givenname: Xin-Wen surname: Jin fullname: Jin, Xin-Wen organization: College of Sciences, Xi'an University of Science and Technology, Xi'an, 710054, China – sequence: 7 givenname: Zheng-Yong surname: Chen fullname: Chen, Zheng-Yong organization: College of Sciences, Xi'an University of Science and Technology, Xi'an, 710054, China – sequence: 8 givenname: Xiao-Sa surname: Xiao fullname: Xiao, Xiao-Sa organization: College of Sciences, Xi'an University of Science and Technology, Xi'an, 710054, China – sequence: 9 givenname: Zi-Xuan surname: Zhou fullname: Zhou, Zi-Xuan organization: College of Mechanical Engineering, Xi'an University of Science and Technology, Xi'an, 710054, China – sequence: 10 givenname: Yu-Ling surname: Song fullname: Song, Yu-Ling organization: College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang, 473061, China |
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| Keywords | External electric fields BC6N/MoSe2 heterostructure Electronic structures Power conversion efficiency Optical absorptivity |
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| Snippet | A novel BC6N/MoSe2 van der Waals heterostructure (vdWH) was fabricated by stacking monolayer BC6N onto monolayer MoSe2. The structural stability, electronic... |
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| SubjectTerms | BC6N/MoSe2 heterostructure Electronic structures External electric fields Optical absorptivity Power conversion efficiency |
| Title | Electric field tunable electronic structures and ultrahigh power conversion efficiency of BC6N/MoSe2 van der Waals heterostructure: A promising material for high-efficiency solar cell applications |
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