Nitrogen Dioxide Gas Sensor Based on Monolayer SnS
A First-Principle Study
Fafei Hu (Chongqing University, Ministry of Education of the People's Republic of China)
Hong-Yu Tang (TU Delft - Electronic Components, Technology and Materials)
H Ye (Chongqing University)
X. Chen (Chongqing University)
Guo Qi Z Zhang (TU Delft - Electronic Components, Technology and Materials)
More Info
expand_more
Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.
Abstract
The sensing behavior of monolayer tin sulfide (SnS) for four gas molecules (NH3, NO2, CO, and H2O) are studied by the first-principle calculation based on density-functional theory. We calculate adsorption energy, adsorption distance, and Hirshfeld charge to estimate the adsorption ability of monolayer SnS for these gas molecules. The results demonstrate that all the gas molecules show physisorption nature. We further calculate the current-voltage (I -V ) curves using the nonequilibrium Green's function formalism for evaluating the NO2 gas sensing properties. The monolayer SnS is found to be strongly sensitive to NO2 molecule dependent on moderate adsorption energy, excellent charge transfer, and significant change of I -V property before and after gas adsorption. Therefore, we suggest that monolayer SnS can be a prominent candidate for application as NO2 gas sensor.