Piezoelectric properties of graphene oxide: A first-principles computational study

Some highly ordered compounds of graphene oxide (GO), e. g., the so-called clamped and unzipped GO, are shown to have piezoelectric responses via first-principles density functional calculations. By applying an electric field perpendicular to the GO basal plane, the largest value of in-plane strain and strain piezoelectric coefficient, d(31) are found to be 0.12% and 0.24 pm/V, respectively, which are comparable with those of some advanced piezoelectric materials. An in-depth molecular structural analysis reveals that the deformation of the oxygen doping regions in the clamped GO dominates its overall strain output, whereas the deformation of the regions without oxygen dopant in the unzipped GO determines its overall piezoelectric strain. This understanding explains the observed dependence of d(31) on oxygen doping rate, i.e., higher oxygen concentration giving rise to a larger d(31) in the clamped GO whereas leading to a reduced d(31) in the unzipped GO. As the thinnest two-dimensional piezoelectric materials, GO has a great potential for a wide range of micro/nano-electromechanical system (MEMS/NEMS) actuators and sensors. (C) 2014 AIP Publishing LLC.