TY - JOUR
T1 - New Paradigm for Gas Sensing by Two-Dimensional Materials
AU - Babar, Vasudeo Pandurang
AU - Sharma, Sitansh
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2019/5/8
Y1 - 2019/5/8
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/656387
UR - http://pubs.acs.org/doi/10.1021/acs.jpcc.9b01313
UR - http://www.scopus.com/inward/record.url?scp=85066155154&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.9b01313
DO - 10.1021/acs.jpcc.9b01313
M3 - Article
SN - 1932-7447
VL - 123
SP - 13104
EP - 13109
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 20
ER -