Tuning pure out-of-plane piezoelectric effect of penta-graphene: a first-principle study

Abstract: For two-dimensional (2D) materials, a pure large out-of-plane piezoelectric response, compatible with the nowadays bottom/top gate technologies, is highly desired. In this work, the piezoelectric properties of penta-graphene (CCC) monolayer are studied with pure out-of-plane piezoelectric effect by density functional theory (DFT). However, the $d_{36}$ is very small, and only -0.065 pm/V. Two strategies are proposed to enhance piezoelectric properties of CCC monolayer. Firstly, both biaxial and uniaxial strains are applied, but the enhancement is very small, and at -2\% biaxial (-4\% uniaxial) strain, the $d_{36}$ is increased only by 3.1\% (13.9\%). Secondly, a Janus penta-monolayer (CCB) is constructed by replacing the top C (B) atomic layer in monolayer CCC [pentagonal $\mathrm{CB_2}$ monolayer (CBB)] with B (C) atoms, which shows dynamic and mechanical stability. Fortunately, the pure out-of-plane piezoelectric effect of CCB monolayer still holds, and exhibits a band gap. The calculated $d_{31}$ and $d_{32}$ are -0.505 pm/V and 0.273 pm/V, respectively, which are very larger than $d_{36}$ of CCC monolayer. The out-of-plane piezoelectricity $d_{31}$ of CCB monolayer is obviously higher compared with many other 2D known materials. Moreover, its room-temperature electronic mobility along y direction is as high as 8865.23 $\mathrm{cm^2V^{-1}s^{-1}}$. Our works provide a new way to achieve pure out-of-plane piezoelectric effect, which is highly desirable for ultrathin piezoelectric devices.