KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Embargo End Date2020-05-23
Permanent link to this recordhttp://hdl.handle.net/10754/656387
MetadataShow full item record
AbstractThe 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.
CitationBabar, V., Sharma, S., & Schwingenschlögl, U. (2019). New Paradigm for Gas Sensing by Two-Dimensional Materials. The Journal of Physical Chemistry C. doi:10.1021/acs.jpcc.9b01313
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PublisherAmerican Chemical Society (ACS)
JournalJournal of Physical Chemistry C