Piezoelectricity, a phenomenon known for over 130 years, is a coupling between the mechanical and electrical behaviours of a material. The pyroelectricity is a coupling between the mechanical and electrical behaviours. In recent research, various piezoelectric nanomaterials have been fabricated successfully at the nanoscale, and the focus of piezoelectric and pyroelectric investigations has shifted from the macroscale to the nanoscale. We have employed multiscale modelling technique including first principles calculations, molecular dynamics simulations and finite elements modelling to investigate the piezoelectric and pyroelectric properties of various piezoelectric nanomaterials.

Since the successful synthesis of one atom thick graphene in 2004, 2D materials such as hexagonal boron nitride, transition metal-dichalcogenides, silica bilayers, black phosphorus, silicones and borophenes have been the subject of intense research in the past decade. We have employed various methods such as first principles calculations, molecular dynamics simulations and molecular structural mechanics methods to study the material (thermal, mechanical and piezoelectric) properties and, meanwhile, reveal the mechanical behaviours (buckling and vibration) of 2D materials.

Metal−organic frameworks (MOFs), which are constructed from metal-based nodes bridged by coordination bonds to multidentate ligands, currently are the most known porous materials. The application potential of MOFs has attracted great interest from academia and industry because MOFs are crystalline materials possessing extremely large surface area and high structural tunability. We have employed molecular dynamics simulations to study the multiphysics coupling in MOFs.