Finite size effect on the piezoelectric properties of ZnO nanobelts: A molecular dynamics approach

Abstract The size scale effect on the piezoelectric response of bulk ZnO and ZnO nanobelts has been studied using molecular dynamics simulation. Six molecular dynamics models of ZnO nanobelts are constructed and simulated with lengths of 150.97 A and lateral dimensions ranging between 8.13 and 37.37 A. A molecular dynamics model of bulk ZnO has also been constructed and simulated using periodic boundary conditions. The piezoelectric constants of the bulk ZnO and each of the ZnO nanobelts are predicted. The predicted piezoelectric coefficient of bulk ZnO is 1.4 C m −2 , while the piezoelectric coefficient of ZnO nanobelts increases from 1.639 to 2.322 C m −2 when the lateral dimension of the ZnO NBs is reduced from 37.37 to 8.13 A. The changes in the piezoelectric constants are explained in the context of surface charge redistribution. The results give a key insight into the field of nanopiezotronics and energy scavenging because the piezoelectric response and voltage output scale with the piezoelectric coefficient.