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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 49: 2D Materials VII: Heterostructures (joint session O/CPP)

CPP 49.9: Talk

Thursday, March 30, 2023, 12:30–12:45, GER 37

Predicting the Gas Sensing Performance of 2D Materials — •Udo Schwingenschlögl, Vasudeo Babar, Hakkim Vovusha, and Altynbek Murat — King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia

We study the potential of material simulations based on first-principles methods to predict gas sensing properties of 2D materials. This emerging class of materials is of particular interest to gas sensing applications due to high surface-to-volume ratios and chemical stability. We discuss results of electron transport calculations within the Landauer-Büttiker formalism and compare the conclusions to analyses in terms of the adsorption energy. Journal References: ACS Appl. Nano Mater. 2, 6076 (2019); J. Phys. Condens. Matter 32, 355602 (2020)