Predicting and Rationalizing Piezoelectricity in Racemic Bioorganic Molecular Crystals
Abstract
Racemic crystals, often presumed to favour centrosymmetric packing and lack polar functionality, conceal an unlikely and underexplored capacity for longitudinal piezoelectricity. Here, we report a broad computational exploration demonstrating that certain bioorganic racemic systems exhibit pronounced piezoelectric responses, comparable to leading single-crystal materials. Despite their inherent mirror symmetry at the molecular level, the modelled crystal structures lack inversion symmetry, giving rise to significant electrical polarisation under mechanical stress, as predicted by our density functional theory (DFT) calculations. Our top-performing stable racemic crystals exhibit effective longitudinal piezoelectric strain response of up to 28 pC/N, more than twice that of benchmark DL-alanine (12.5 pC/N), combined with low dielectric constants (
Fields of Study & Subjects
Perovskite Materials and Applications
Advanced Sensor and Energy Harvesting Materials
Crystallography and molecular interactions
Publication details
- Journal / source
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Volume
- 65
- Issue
- 26
- Pages
- e24346–e24346
- Publication date
- 23 March 2026
- Language
- EN