Band structural and absorption characteristics of antimonene/bismuthene monolayer heterojunction calculated by first-principles
The band gap of lateral heterojunctions (LHSs) can be continuously tuned by changing the widths of their components. In this work, Sb/Bi LHSs based on monolayer Sb and Bi atoms with armchair and zigzag interfaces are constructed, respectively. It exhibits an atom’s number in planner-dependent tunabl...
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Frontiers Media S.A.
2022-08-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2022.973516/full |
| _version_ | 1811220980585988096 |
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| author | Yanyan Zhan Xuan Fang Xuan Fang Dengkui Wang Dan Fang Bobo Li Jinhua Li Xiaohua Wang |
| author_facet | Yanyan Zhan Xuan Fang Xuan Fang Dengkui Wang Dan Fang Bobo Li Jinhua Li Xiaohua Wang |
| author_sort | Yanyan Zhan |
| collection | DOAJ |
| description | The band gap of lateral heterojunctions (LHSs) can be continuously tuned by changing the widths of their components. In this work, Sb/Bi LHSs based on monolayer Sb and Bi atoms with armchair and zigzag interfaces are constructed, respectively. It exhibits an atom’s number in planner-dependent tunable band gap and near-infrared range absorption characteristics. They are systematically studied by first-principles calculations. The widths are represented by the number (n) of Sb or Bi atom chains. When n increases from 2 to 8, the bandgaps of armchair Sbn/Bin LHSs decrease from 0.89 to 0.67 eV, and the band gaps of zigzag Sbn/Bin LHSs decrease from 0.92 to 0.76 eV. The partial density of states spectra indicate that the occupied states of the valence band are mainly provided by the Bi 6p orbitals. Additionally, the unoccupied states of the conduction band are always provided by the Sb 5p orbitals and Bi 6p orbitals. For Sbn/Bin LHSs, the absorption edge along XX and YY directions move toward the long wavelength direction. These results provide an approach for the applications of two-dimensional materials in near-infrared devices. |
| first_indexed | 2024-04-12T07:50:57Z |
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| id | doaj.art-402043933b1a40b7a7ed33fb2e8e3407 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-12T07:50:57Z |
| publishDate | 2022-08-01 |
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| series | Frontiers in Chemistry |
| spelling | doaj.art-402043933b1a40b7a7ed33fb2e8e34072022-12-22T03:41:35ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462022-08-011010.3389/fchem.2022.973516973516Band structural and absorption characteristics of antimonene/bismuthene monolayer heterojunction calculated by first-principlesYanyan Zhan0Xuan Fang1Xuan Fang2Dengkui Wang3Dan Fang4Bobo Li5Jinhua Li6Xiaohua Wang7State Key Laboratory of High Power Semiconductor Lasers, School of Science, Changchun University of Science and Technology, Changchun, ChinaState Key Laboratory of High Power Semiconductor Lasers, School of Science, Changchun University of Science and Technology, Changchun, ChinaSchool of Science and Engineering, The Chinese University of Hong Kong, Shenzhen, ChinaState Key Laboratory of High Power Semiconductor Lasers, School of Science, Changchun University of Science and Technology, Changchun, ChinaState Key Laboratory of High Power Semiconductor Lasers, School of Science, Changchun University of Science and Technology, Changchun, ChinaCollege of New Materials and New Energies, Shenzhen Technology University, Shenzhen, ChinaState Key Laboratory of High Power Semiconductor Lasers, School of Science, Changchun University of Science and Technology, Changchun, ChinaState Key Laboratory of High Power Semiconductor Lasers, School of Science, Changchun University of Science and Technology, Changchun, ChinaThe band gap of lateral heterojunctions (LHSs) can be continuously tuned by changing the widths of their components. In this work, Sb/Bi LHSs based on monolayer Sb and Bi atoms with armchair and zigzag interfaces are constructed, respectively. It exhibits an atom’s number in planner-dependent tunable band gap and near-infrared range absorption characteristics. They are systematically studied by first-principles calculations. The widths are represented by the number (n) of Sb or Bi atom chains. When n increases from 2 to 8, the bandgaps of armchair Sbn/Bin LHSs decrease from 0.89 to 0.67 eV, and the band gaps of zigzag Sbn/Bin LHSs decrease from 0.92 to 0.76 eV. The partial density of states spectra indicate that the occupied states of the valence band are mainly provided by the Bi 6p orbitals. Additionally, the unoccupied states of the conduction band are always provided by the Sb 5p orbitals and Bi 6p orbitals. For Sbn/Bin LHSs, the absorption edge along XX and YY directions move toward the long wavelength direction. These results provide an approach for the applications of two-dimensional materials in near-infrared devices.https://www.frontiersin.org/articles/10.3389/fchem.2022.973516/fullantimonene (Sb)bismuthene (Bi)lateral heterojunctionband structureoptical absorptionfirst-principles calculations |
| spellingShingle | Yanyan Zhan Xuan Fang Xuan Fang Dengkui Wang Dan Fang Bobo Li Jinhua Li Xiaohua Wang Band structural and absorption characteristics of antimonene/bismuthene monolayer heterojunction calculated by first-principles Frontiers in Chemistry antimonene (Sb) bismuthene (Bi) lateral heterojunction band structure optical absorption first-principles calculations |
| title | Band structural and absorption characteristics of antimonene/bismuthene monolayer heterojunction calculated by first-principles |
| title_full | Band structural and absorption characteristics of antimonene/bismuthene monolayer heterojunction calculated by first-principles |
| title_fullStr | Band structural and absorption characteristics of antimonene/bismuthene monolayer heterojunction calculated by first-principles |
| title_full_unstemmed | Band structural and absorption characteristics of antimonene/bismuthene monolayer heterojunction calculated by first-principles |
| title_short | Band structural and absorption characteristics of antimonene/bismuthene monolayer heterojunction calculated by first-principles |
| title_sort | band structural and absorption characteristics of antimonene bismuthene monolayer heterojunction calculated by first principles |
| topic | antimonene (Sb) bismuthene (Bi) lateral heterojunction band structure optical absorption first-principles calculations |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2022.973516/full |
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