Prediction of Infrared Absorption and Radiative Efficiency of Greenhouse Gases
발표자
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초록
내용
Perfluorocarbons (PFCs) are widely used as etching gases in the semiconductor industry because of their chemical stability and insulating properties. However, concerns about their potential contribution to global warming have led to extensive research evaluating the Global Warming Potential (GWP) and atmospheric lifetime of these molecules. In this study, we report the application of density functional theory (DFT) to investigate the infrared (IR) spectra of 85 candidates with known GWP values. Additionally, we present a method for predicting atmospheric lifetime, a crucial parameter for GWP assessment using the Pinnock model and observed that the IR spectra of 85 PFCs, computed with the B3LYP functional and DNP basis set, align well with the experimental results. Overall, our study presents an accurate description of atmospheric lifetime predictions for various PFCs through DFT calculations and provides better insights for developing new molecules to replace existing etching gases.