Effects of chiral indices on the atomic arrangements and electronic properties of Si double-walled nanotubes (6,min)@(9,mout) (min = 0 to 6, mout = 0 to 9) by SCC-DFTB calculations

Wu, Lijun; Yan, Han; Zhao, Qian; Zhang, Lin

doi:10.1016/j.mssp.2021.105775

Cited by 16 publications

(1 citation statement)

References 40 publications

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“…Later, to understand the interactions of COOH-functionalized SWCNTs with different dispersants, DFT calculations were applied. The application of the DFTB level of theory ensured the obtaining of reliable geometries for these huge systems at a reasonable computational cost [ 25 , 26 , 27 , 28 , 29 , 30 ], while single point energy calculations via the DFT method ensured the obtaining of reliable information on noncovalent interactions [ 31 , 32 , 33 ]. Particular attention was focused on understanding how the protonation of COOH groups influenced the binding energies between the SWCNTs and selected dispersants.…”

Section: Introductionmentioning

confidence: 99%

Comprehensive Study of the Chemistry behind the Stability of Carboxylic SWCNT Dispersions in the Development of a Transparent Electrode

et al. 2022

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Single-walled carbon nanotubes (SWCNTs) are well-known for their excellent electrical conductivity. One promising application for SWCNT-based thin films is as transparent electrodes for uncooled mid-IR detectors (MIR). In this paper, a combination of computational and experimental studies were performed to understand the chemistry behind the stability of carboxylic SWCNTs (SWCNTs-COOH) dispersions in different solvents. A computational study based on the density functional tight-binding (DFTB) method was applied to understand the interactions of COOH-functionalized carbon nanotubes with selected solvents. Attention was focused on understanding how the protonation of COOH groups influences the binding energies between SWCNTs and different solvents. Thin film electrodes were prepared by alternately depositing PEI and SWCNT-COOH on soda lime glass substrates. To prepare a stable SWCNT dispersion, different solvents were tested, such as deionized (DI) water, ethanol and acetone. The SWCNT-COOH dispersion stability was tested in different solvents. Samples were prepared to study the relationship between the number of depositions, transparency in the MIR range (2.5–5 µm) and conductivity, looking for the optimal thickness that would satisfy the application. The MIR transparency of the electrode was reduced by 20% for the thickest SWCNT layers, whereas sheet resistance values were reduced to 150–200 kΩ/sq.

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