Nanotubes with Negative Strain Energies and Improvements of Thermoelectric Properties via N-Do** Predicted from First-Principle Calculations
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Electronic Properties
3.2. Thermoelectric Properties
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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(meV/Unit Cell) | Diameter (Å) | |||
---|---|---|---|---|
Nanosheet | (0, 0) | - | - | 2.27 i |
Zigzag (n, 0) | (2, 0) | 533.0 | 3.78 | 1.07 i |
(4, 0) | 75.3 | 8.55 | 2.14 i | |
(6, 0) | 9.9 | 13.24 | 2.35 i | |
(8, 0) | −8.9 | 17.80 | 2.46 i | |
(10, 0) | −17.5 | 22.45 | 2.47 i | |
(12, 0) | −22.2 | 27.08 | 2.45 i | |
(14, 0) | −25.0 | 31.62 | 2.45 i | |
(16, 0) | −26.2 | 36.21 | 2.44 i | |
(18, 0) | −27.9 | 40.75 | 2.44 i | |
Armchair (n, n) | (2, 2) | 1911.8 | 2.69 | 0.41 d |
(4, 4) | 351.1 | 4.96 | 2.25 d | |
(6, 6) | 115.6 | 7.80 | 2.27 d | |
(8, 8) | 34.0 | 10.45 | 2.58 d | |
(10, 10) | 6.1 | 13.06 | 2.53 d | |
(12, 12) | −5.6 | 15.71 | 2.48 d | |
(14, 14) | −14.0 | 18.36 | 2.41 d | |
(16, 16) | −18.9 | 21.04 | 2.35 d | |
(18, 18) | −22.1 | 23.59 | 2.34 d |
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Wu, J.; Jiang, L.; Li, X.; Yin, Z.
Wu J, Jiang L, Li X, Yin Z.
Wu, Jianbao, Liyuan Jiang, **aoyi Li, and Zhixiang Yin.
2023. "