We investigate electronic and electro-physical properties of mono- and bilayer armchair single-walled carbon nanotube (SWCNT) films located on substrates of different types, including substrates in the form of crystalline silicon dioxide (SiO2) films with P42/mnm and P3121 space symmetry groups. The SWCNT films interact with substrate only by van der Waals forces. The densities of electronic states (DOS) and the electron transmission functions are calculated for SWCNT films with various substrates. The electrical conductivity of SWCNT films is calculated based on the electron transmission function. It is found that the substrate plays an important role in the formation of DOS of the SWCNT films, and the surface topology determines the degree and nature of the mutual influence of the nanotube and the substrate. It is shown that the substrate affects the electronic properties of monolayer films, changing the electrical resistance value from 2% to 17%. However, the substrate has practically no effect on the electrical conductivity and resistance of the bilayer film in both directions of current transfer. In this case, the values of the resistances of the bilayer film in both directions of current transfer approach the value of ~6.4 kΩ, which is the lowest for individual SWCNT.
In this paper, using the self-consistent charge density-functional tight-binding (SCC DFTB) method, we perform an in silico study of the effect of functionalization by potassium atoms on the electronic properties of a new configuration of the glass-like carbon (GLC) reinforced with (4,4) and (6,5) single-walled carbon nanotubes (SWCNTs). The method of classical molecular dynamics was used to obtain energetically stable GLC configurations with different mass fractions of potassium. It is found that with an increase in the mass fraction of SWCNTs, the elasticity of GLC increases. It is shown that when the GLC structure reinforced with SWCNTs is filled with potassium, the number of available electronic states at the Fermi level increases compared to GLC without nanotubes, which significantly improves the emission and electrophysical characteristics of the carbon nanomaterial. For most structures, at a potassium/carbon mass ratio of 1:100 (0.01), an increase in the Fermi energy is observed, and, hence, a decrease in the work function. The maximum decrease in the work function by ~0.3 eV was achieved at a mass ratio of potassium/carbon of 1:4.5 (0.23) for GLC reinforced with (6,5) SWCNTs. It is revealed that, at a mass ratio of potassium/carbon of 1:28.5 (0.035), the quantum capacitance of GLC reinforced with (4,4) and (6,5) SWCNTs increases by ~9.4% (1752.63 F/g) and 24.1% (2092.04 F/g), respectively, as compared to GLC without nanotubes (1587.93 F/g). Based on the results obtained, the prospects for the application of the proposed GLC configuration in emission electronics devices are predicted.
We performed in silico calculations of electrical conductivity of quasi-2D SnO2 thin films with a (110) surface–prospect material for sensitive element of gas sensors. Electronic structure, charge transfer and chemoresistive response of quasi-2D SnO2 thin films during adsorption of alcohol molecules (ethanol, methanol, isopropanol and butanol) and ketones (acetone, cyclopentanone and cyclohexanone) were calculated. It was found that the electrical conductivity of quasi-2D SnO2 thin films decreases within 4–15% during adsorption of analytes. The influence of temperature on the concentration of analytes on the surface of quasi-2D SnO2 thin films was explored in dependence analyte’s type.
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