Improving graphene nanoribbon gas sensing behavior through warping

Abstract

The purpose of this study is to investigate the sensing behavior of deformed armchair graphene nanoribbon (AGNR) through warping using extended-Huckel theory (EHT) coupled with nonequilibrium green function (NEGF). The AGNR is warped at an angle of 180°, 270°, 360° and the sensing properties are measured for O2 and NH3 molecules, particularly on their binding energy, charge transfer and sensitivity. Simulation results have indicated that the warping exhibit 98% enhancement in binding energy when warped at 360° for NH3 molecule. Moreover, the sensitivity has been observed at two-order of magnitude for higher warping angle which most previous studies have not achieved. This indicates that there is a possibility to obtain large binding energy and large sensitivity in warping AGNR. The warping can also be an alternative method to minimize drawbacks in traditional gas sensors. The sensitivity of gas sensor could be remarkably be enhanced by introducing the warped AGNR.