Journal
SURFACES AND INTERFACES
Volume 29, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.surfin.2022.101815
Keywords
DFT; SWCNT; Band structure; Surface; Tensile stress; Young's modulus
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Funding
- Department of Science and Technology SERB (CRG DST-SERB, New Delhi India) [CRG/2018/000009(Ver-1)]
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In this study, the electronic and mechanical properties of Boron (B) doped (6,1) SWCNT in zigzag and armchair pattern were investigated using Density Functional Theory (DFT) and ab initio Molecular Dynamics (MD) simulations. The DFT calculations revealed the dependence of the SWCNT's electronic properties on the doping pattern and concentration. Additionally, the mechanical response of the SWCNT tube varied significantly with different dopant concentrations and doping patterns.
Herein, we have studied the electronic and mechanical properties of Boron (B) doped (6,1) SWCNT in zigzag and armchair pattern by using Density Functional Theory (DFT) and ab initio Molecular Dynamics (MD) simulations. A systematic periodic B-doping on (6,1) SWCNT was performed along with two different patterns: armchair (along the tube axis) and zigzag (along the tube curvature). The DFT calculations showed the dependence of the electronic properties of the SWCNT on the doping pattern as well as odd and even number of doping concentration. We also found the significant variation in mechanical response of the SWCNT tube on the dopant concentrations and doping patterns. Doping with one B atom enhanced the failure stress value by 70% but the Young's modulus value reduced by 4.57% as compared with the pristine (6,1) SWCNT.
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