SKM 2023 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 54: 2D Materials VIII
CPP 54.3: Vortrag
Donnerstag, 30. März 2023, 17:00–17:15, MER 02
New Paradigm for Gas Sensing by Two-Dimensional Materials — •Udo Schwingenschlögl, Vasudeo Babar, and Sitansh Sharma — King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia
The adsorption behavior and electronic transport properties of CO and NH3 molecules on para-C3Si and meta-C3Si monolayers are studied using first-principles calculations and the non-equilibrium Green’s function method. The adsorption sites are determined along with their adsorption energies. It turns out that CO and NH3 molecules physisorb on both monolayers. The current-voltage characteristics show that the para-C3Si monolayer can be used to sense CO and NH3 gases with high sensitivity. In contrast to other two-dimensional materials, the sensing mechanism is not based on charge transfer but on the presence of Dirac states and their susceptibility to symmetry-breaking structural distortions. Journal Reference: J. Phys. Chem. C 123, 13104 (2019)