Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures
The density functional theory (DFT) calculations were performed to systematically study the geometrical, electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures (vdWHs). The different MoSe2 and BAs stacking configurations effect hardly on the band str...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2021-04-01
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| Series: | Results in Physics |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379721001777 |
| _version_ | 1829484524426231808 |
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| author | Yi Li Zhen Feng Qian Sun Yaqiang Ma Yanan Tang Xianqi Dai |
| author_facet | Yi Li Zhen Feng Qian Sun Yaqiang Ma Yanan Tang Xianqi Dai |
| author_sort | Yi Li |
| collection | DOAJ |
| description | The density functional theory (DFT) calculations were performed to systematically study the geometrical, electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures (vdWHs). The different MoSe2 and BAs stacking configurations effect hardly on the band structure. The MoSe2/BAs vdWHs possesses excellent dynamical, thermal and mechanical stability, with a direct bandgap of 1.04 eV and type-I band alignment. The Seebeck coefficient and ZT suggest the possibility of MoSe2/BAs vdWHs for thermoelectric applications. The in-plane strains and external electric field can modulate the band structure to achieve the transition from type-I to type-II band alignment, and the direct band gap feature remains preserved. Under the in-plane strains and external electric field, one can find a remarkably high optical absorption coefficient (~105 cm−1) in the visible-ultraviolet region and the red shift in the optical absorption spectrum. Its high energy conversion efficiency of 20.08% making the heterostructure extremely potential in solar energy harvesting of low-dimensional excitonic solar cells. These properties of MoSe2/BAs vdWHs show their promising applications in optoelectronic, nanoelectronic and thermoelectronic fields. |
| first_indexed | 2024-12-14T22:28:01Z |
| format | Article |
| id | doaj.art-52783482e55947ebb37daa3b295d0835 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-14T22:28:01Z |
| publishDate | 2021-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-52783482e55947ebb37daa3b295d08352022-12-21T22:45:18ZengElsevierResults in Physics2211-37972021-04-0123104010Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructuresYi Li0Zhen Feng1Qian Sun2Yaqiang Ma3Yanan Tang4Xianqi Dai5School of Physics, Henan Normal University, Xinxiang, Henan 453007, ChinaSchool of Physics, Henan Normal University, Xinxiang, Henan 453007, China; School of Materials Science and Engineering, Henan Engineering Research Center for Modification Technology of Metal Materials, Henan Institute of Technology, Xinxiang, Henan 453000, ChinaSchool of Physics, Henan Normal University, Xinxiang, Henan 453007, ChinaSchool of Physics, Henan Normal University, Xinxiang, Henan 453007, ChinaSchool of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044, China; Corresponding authors.School of Physics, Henan Normal University, Xinxiang, Henan 453007, China; Corresponding authors.The density functional theory (DFT) calculations were performed to systematically study the geometrical, electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures (vdWHs). The different MoSe2 and BAs stacking configurations effect hardly on the band structure. The MoSe2/BAs vdWHs possesses excellent dynamical, thermal and mechanical stability, with a direct bandgap of 1.04 eV and type-I band alignment. The Seebeck coefficient and ZT suggest the possibility of MoSe2/BAs vdWHs for thermoelectric applications. The in-plane strains and external electric field can modulate the band structure to achieve the transition from type-I to type-II band alignment, and the direct band gap feature remains preserved. Under the in-plane strains and external electric field, one can find a remarkably high optical absorption coefficient (~105 cm−1) in the visible-ultraviolet region and the red shift in the optical absorption spectrum. Its high energy conversion efficiency of 20.08% making the heterostructure extremely potential in solar energy harvesting of low-dimensional excitonic solar cells. These properties of MoSe2/BAs vdWHs show their promising applications in optoelectronic, nanoelectronic and thermoelectronic fields.http://www.sciencedirect.com/science/article/pii/S2211379721001777MoSe2BAs2D heterostructuresDensity functional theory (DFT) |
| spellingShingle | Yi Li Zhen Feng Qian Sun Yaqiang Ma Yanan Tang Xianqi Dai Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures Results in Physics MoSe2 BAs 2D heterostructures Density functional theory (DFT) |
| title | Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures |
| title_full | Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures |
| title_fullStr | Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures |
| title_full_unstemmed | Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures |
| title_short | Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures |
| title_sort | electronic thermoelectric transport and optical properties of mose2 bas van der waals heterostructures |
| topic | MoSe2 BAs 2D heterostructures Density functional theory (DFT) |
| url | http://www.sciencedirect.com/science/article/pii/S2211379721001777 |
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