Combining mechanical flexibility and piezoelectricity in molecular crystals

Project description

Most molecular crystals that we know are brittle in nature. However, a number of molecular crystals were discovered in the past decade, that exhibited mechanical flexibility namely bending and shearing behaviour. Hence, mechanical flexibility in molecular crystals is currently a topic of fundamental interest within solid-state chemistry, with relevance in the context of the formulation of drugs in the pharmaceutical industry and in properties of molecular functional materials. In this project, we aim to explore structure-property relations in molecular crystals and metal-organic crystalline materials, in the context of their mechanical flexibility such as plastic and elastic bending behaviour. Specifically, we will investigate the origin of such mechanical behaviour to obtain fundamental correlations with the crystal structural features such as the nature and strength of the intermolecular interactions.

Further, the project aims to discover suitable materials from the crystal structure database based on specific structural and crystallographic symmetry criteria and test their mechanical behaviour. Detailed X-ray crystallographic studies and computational modelling using quantum chemical methods will provide deeper insights into the structural mechanism of flexibility. Mechanical deformation with the conservation of material crystallinity also lead to structural deformations at intra and intermolecular level, which will be investigated in detail. A combination of crystallographic asymmetry (characterized by polar space groups) and mechanical flexibility is expected to result in piezoelectric response from the crystals, which will be investigated in a series of crystalline materials through a crystal structure-based screening process. In addition to conventional X-ray diffraction measurements, synchrotron micro-Xray diffraction technique of micro-structural mapping will be employed to study the structural dynamics in the flexible crystals upon crystal bending.

Outcomes

• Develop new flexible piezoelectric crystals.
• Understand the relationship between flexibility an piezoeletricity.
• Develop design principles for the development of crystals with advanced functionality.

Essential capabilities

Synthetic Organic and Inorganic Chemistry and experience growing crystals.

Desireable capabilities

Some knowledge of crystallography.

Expected qualifications (Course/Degrees etc.)

Honours or Masters in Chemistry.

Additional information for applicants

note: i-students must have own scholarship to apply (CSIR, UCG-NET, etc)

Candidate Discipline

Crystals Nanotechnology Chemistry Piezoelectricity.