Influence of crystallographic orientation and diameter on piezoelectric constant and Young׳s modulus of BaTiO3 nanobelts

•Young׳s modulus is increased with decreasing the lateral width of BaTiO3 nanobelts.•The NBs with axial direction of [111] may be more efficient than other directions.•The [001] nanobelts have the highest Young׳s modulus and piezoelectric coefficient.•Lattice constants of the nanobelts are in good agreement with experimental results.

In this work, the molecular dynamics (MD) method is used to simulate tetragonal BaTiO3 nanobelts under uniaxial loading and obtain their mechanical, structural and electrical properties. BaTiO3 nanobelts of 149.11 Å length and lateral dimension range of 22.79–68.69 Å are considered in three axial directions of [001], [110], and [111]. Results show that Young׳s modulus and yield stress increase with decreasing the lateral width of BaTiO3 nanobelt while all these values are greater than those reported for the bulk sample. On the other hand, the piezoelectric coefficient of the nanobelt is increased with the size of the nanobelt. Highest values of Young׳s modulus, yield stress and piezoelectric coefficient are obtained for the nanobelts with axial direction of [001]. The calculated lattice constants and spontaneous polarizations for all three axial directions are in good agreement with experimental results at room temperature. Results also show that NBs with axial direction of [111] may be more efficient than other directions. These results may provide a significant perception into the field of ferroelectric nanobelts.