The Japan Society of Applied Physics

[PS-8-04] Effect of Strain Modulation on Gas Molecule Adsorption on Graphene using First-Principles Calculations

Meng Yin1, Xiangyu Qiao1, Ken Suzuki3, Lei Wang4, Hideo Miura2 (1. Dept. of Finemechanics, Tohoku Univ. (Japan), 2. FRRI, Graduate School of Eng., Tohoku Univ. (Japan), 3. Green X-tech Center, Green Goals Initiative, Tohoku Univ. (Japan), 4. Dept. of Physics, Univ. of Science and Technology Beijing (China))

https://doi.org/10.7567/SSDM.2023.PS-8-04

Graphene is an attractive material for gas sensing due to its high surface-to-volume ratio and superior carrier mobility. In this study, the effect of mechanical strain on adsorption properties of graphene for NH3 , CO, H2O and NO2 molecules were investigated by first-principles calculations. Our results show that strain can tune the gas binding behavior of graphene, specifically, NO2 exhibited greater strain sensitivity, with its adsorption energy increasing by 70% under 10% compressive strain. Their I-V characteristics were found to vary as a result of changes in gas molecule adsorption and strain, which were calculated using the non-equilibrium Green's function (NEGF) method. These findings highlight the promising potential of strain-controlled graphene as a continuously tunable sensing material for the development of advanced gas sensors.