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.
Keywords: DFT method; Langmuir isotherm model; SnO2; ab initio; adsorption density; chemoresistive response; gas sensors; thin films.