Electronic structures and quantum capacitance of twisted bilayer graphene with defects based on three-band tight-binding model
Twisted bilayer graphene (tBLG) with C vacancies would greatly improve the density of states (DOS) around the Fermi level (EF) and quantum capacitance; however, the single-band tight-binding model only considering pz orbitals cannot accurately capture the low-energy physics of tBLG with C vacancies. In this work, a three-band tight-binding model containing three p orbitals of C atoms is proposed to explore the modulation mechanism of C vacancies on the DOS and quantum capacitance of tBLG. We first obtain the hopping integral parameters of the three-band tight-binding model, and then explore the electronic structures and the quantum capacitance of tBLG at a twisting angle of θ = 1.47° under different C vacancy concentrations. The impurity states contributed by C atoms with dangling bonds located around the EF and the interlayer hopping interaction could induce band splitting of the impurity states. Therefore, compared with the quantum capacitance of pristine tBLG (∼18.82 μF cm-2) at zero bias, the quantum capacitance is improved to ∼172.76 μF cm-2 at zero bias, and the working window with relatively large quantum capacitance in the low-voltage range is broadened in tBLG with C vacancies due to the enhanced DOS around the EF. Moreover, the quantum capacitance of tBLG is further increased at zero bias with an increase of the C vacancy concentration induced by more impurity states. These findings not only provide a suitable multi-band tight-binding model to describe tBLG with C vacancies but also offer theoretical insight for designing electrode candidates for low-power consumption devices with improved quantum capacitance.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:26 |
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| Enthalten in: |
Physical chemistry chemical physics : PCCP - 26(2024), 12 vom: 20. März, Seite 9687-9696 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Xin, Baojuan [VerfasserIn] |
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| Links: |
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| Themen: |
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| Anmerkungen: |
Date Revised 20.03.2024 published: Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1039/d3cp05913h |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM369600703 |
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| 245 | 1 | 0 | |a Electronic structures and quantum capacitance of twisted bilayer graphene with defects based on three-band tight-binding model |
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| 500 | |a Date Revised 20.03.2024 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a Twisted bilayer graphene (tBLG) with C vacancies would greatly improve the density of states (DOS) around the Fermi level (EF) and quantum capacitance; however, the single-band tight-binding model only considering pz orbitals cannot accurately capture the low-energy physics of tBLG with C vacancies. In this work, a three-band tight-binding model containing three p orbitals of C atoms is proposed to explore the modulation mechanism of C vacancies on the DOS and quantum capacitance of tBLG. We first obtain the hopping integral parameters of the three-band tight-binding model, and then explore the electronic structures and the quantum capacitance of tBLG at a twisting angle of θ = 1.47° under different C vacancy concentrations. The impurity states contributed by C atoms with dangling bonds located around the EF and the interlayer hopping interaction could induce band splitting of the impurity states. Therefore, compared with the quantum capacitance of pristine tBLG (∼18.82 μF cm-2) at zero bias, the quantum capacitance is improved to ∼172.76 μF cm-2 at zero bias, and the working window with relatively large quantum capacitance in the low-voltage range is broadened in tBLG with C vacancies due to the enhanced DOS around the EF. Moreover, the quantum capacitance of tBLG is further increased at zero bias with an increase of the C vacancy concentration induced by more impurity states. These findings not only provide a suitable multi-band tight-binding model to describe tBLG with C vacancies but also offer theoretical insight for designing electrode candidates for low-power consumption devices with improved quantum capacitance | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Zou, Kaixin |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Dayong |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Boyan |e verfasserin |4 aut | |
| 700 | 1 | |a Dong, Hong |e verfasserin |4 aut | |
| 700 | 1 | |a Cheng, Yahui |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Hui |e verfasserin |4 aut | |
| 700 | 1 | |a Zou, Liang-Jian |e verfasserin |4 aut | |
| 700 | 1 | |a Luo, Feng |e verfasserin |4 aut | |
| 700 | 1 | |a Lu, Feng |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Wei-Hua |e verfasserin |4 aut | |
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