Abstract
Monolayer GeP3 has promising applications due to a small indirect band gap and high carrier mobility (Nano Lett, 2017, 17, 1833–1838). By employing the first-principles calculation, we investigate the adsorption behavior of five representative gas molecules (CH4, N2, H2, CO, and H2S) on the surface of monolayer GeP3. Our calculations indicate that GeP3 monolayer can directly adsorb these gas molecules. Also, there are impressive adsorption energies and notable charge transfers between GeP3 monolayer and gas molecules. After adsorbing these gas molecules, the electronic property of GeP3 monolayer can be changed dramatically. In addition, the calculated recovery time of monolayer GeP3-based sensor at 300 K is also suitable for CH4, N2 and H2. These results suggest that monolayer GeP3 might have a potential application in molecule sensor for CH4, N2 and H2.
Published Version
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