A new material TH-Ge0.5Si0.5C2-zz has been discovered, which has a direct bandgap and has a broad application prospect in photoelectric devices. The effect of H/F atom adsorption on the structural parameters and electrical properties of TH-Ge0.5Si0.5C2-zz was studied in this paper. In a nutshell,bandgap of TH-Ge0.5Si0.5C2-zz can be notable increased by H atom adsorption, and the work function and electron affinity energy are decreased. While the bandgap of TH-Ge0.5Si0.5C2-zz cannot be opened by the full adsorption of the F atom.
The adsorption process of SO2 on TH-SixCy is studied using first principles and the adsorption behavior is evaluated by parameters such as adsorption energy, band structure, and DOS. By analyzing the adsorption properties of SO2, it is found that the chemical adsorption of SO2 on TH-SiC makes TH-SiC change from semiconductor to metal. Thereby changing the electrical conductivity of TH-SiC and enabling sensing becomes feasible. However, SO2 and TH-SiC2 are formed with physical adsorption, and the band structure of TH-SiC2 is not changed, so it can effectively resist the pollution of SO2.
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