Antimonene nanoribbon band-gap expansion : bond contraction and edge quantum entrapment
Combining the bond-order-length-strength corrected tight-binding (BOLS-TB) theory and the density functional theory (DFT) calculation, we clarified the energetic origin of the width-dependent band gap (Eg) expansion of the zigzag and armchair-edged antimonene nanoribbons (SbNRs) terminated by atomic...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2020
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/142319 |
| _version_ | 1811691214776303616 |
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| author | Wang, Sanmei Zhang, Xi Liu, Yonghui Huang, Yongli Sun, Changqing |
| author2 | School of Electrical and Electronic Engineering |
| author_facet | School of Electrical and Electronic Engineering Wang, Sanmei Zhang, Xi Liu, Yonghui Huang, Yongli Sun, Changqing |
| author_sort | Wang, Sanmei |
| collection | NTU |
| description | Combining the bond-order-length-strength corrected tight-binding (BOLS-TB) theory and the density functional theory (DFT) calculation, we clarified the energetic origin of the width-dependent band gap (Eg) expansion of the zigzag and armchair-edged antimonene nanoribbons (SbNRs) terminated by atomic hydrogen. Consistency between the density-function theory calculations and the BOLS-TB prediction affirmed that: (i) the Eg expansion originates from the Hamiltonian correction due to the size-dependent undercoordination effect; (ii) both the contraction of the ribbon up to 11% and the edge quantum trapping of charge of 0.05e determine the width dependent Eg change; and, (iii) Under-coordination induced quantum entrapment in the armchair SbNRs is stronger than that of zigzag SbNRs, resulting in larger Eg (∼0.3–0.6eV higher). Hence, the physical origin for the modulation of Eg (1.2–3.1 eV) by edge quantum entrapment or by other under-coordinated sites will benefit the Eg engineering of antimonene for wide electro-optical applications. |
| first_indexed | 2024-10-01T06:16:20Z |
| format | Journal Article |
| id | ntu-10356/142319 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T06:16:20Z |
| publishDate | 2020 |
| record_format | dspace |
| spelling | ntu-10356/1423192020-06-19T03:35:08Z Antimonene nanoribbon band-gap expansion : bond contraction and edge quantum entrapment Wang, Sanmei Zhang, Xi Liu, Yonghui Huang, Yongli Sun, Changqing School of Electrical and Electronic Engineering Engineering::Electrical and electronic engineering Bond Relaxation Bandgap Combining the bond-order-length-strength corrected tight-binding (BOLS-TB) theory and the density functional theory (DFT) calculation, we clarified the energetic origin of the width-dependent band gap (Eg) expansion of the zigzag and armchair-edged antimonene nanoribbons (SbNRs) terminated by atomic hydrogen. Consistency between the density-function theory calculations and the BOLS-TB prediction affirmed that: (i) the Eg expansion originates from the Hamiltonian correction due to the size-dependent undercoordination effect; (ii) both the contraction of the ribbon up to 11% and the edge quantum trapping of charge of 0.05e determine the width dependent Eg change; and, (iii) Under-coordination induced quantum entrapment in the armchair SbNRs is stronger than that of zigzag SbNRs, resulting in larger Eg (∼0.3–0.6eV higher). Hence, the physical origin for the modulation of Eg (1.2–3.1 eV) by edge quantum entrapment or by other under-coordinated sites will benefit the Eg engineering of antimonene for wide electro-optical applications. 2020-06-19T03:35:08Z 2020-06-19T03:35:08Z 2018 Journal Article Wang, S., Zhang, X., Liu, Y., Huang, Y., & Sun, C. (2018). Antimonene nanoribbon band-gap expansion : bond contraction and edge quantum entrapment. Materials Chemistry and Physics, 211, 414-419. doi:10.1016/j.matchemphys.2018.02.032 0254-0584 https://hdl.handle.net/10356/142319 10.1016/j.matchemphys.2018.02.032 2-s2.0-85044659900 211 414 419 en Materials Chemistry and Physics © 2018 Elsevier B.V. All rights reserved. |
| spellingShingle | Engineering::Electrical and electronic engineering Bond Relaxation Bandgap Wang, Sanmei Zhang, Xi Liu, Yonghui Huang, Yongli Sun, Changqing Antimonene nanoribbon band-gap expansion : bond contraction and edge quantum entrapment |
| title | Antimonene nanoribbon band-gap expansion : bond contraction and edge quantum entrapment |
| title_full | Antimonene nanoribbon band-gap expansion : bond contraction and edge quantum entrapment |
| title_fullStr | Antimonene nanoribbon band-gap expansion : bond contraction and edge quantum entrapment |
| title_full_unstemmed | Antimonene nanoribbon band-gap expansion : bond contraction and edge quantum entrapment |
| title_short | Antimonene nanoribbon band-gap expansion : bond contraction and edge quantum entrapment |
| title_sort | antimonene nanoribbon band gap expansion bond contraction and edge quantum entrapment |
| topic | Engineering::Electrical and electronic engineering Bond Relaxation Bandgap |
| url | https://hdl.handle.net/10356/142319 |
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