TWIST · Twisting light and spin by chiral perovskites

Chirality, a fundamental property in chemistry and physics, plays a pivotal role in determining drug efficacy, advancing biomolecular analysis, and guiding the development of chiral optoelectronic devices. This concept becomes even more intriguing when integrated with halide perovskites, which are renowned for their exceptional optoelectronic properties. This integration gives rise to emergent phenomena such as chiral optical activity and chiral induced spin selectivity. These phenomena provide novel methods for manipulating light and electron spin, enabling advancements in quantum computing and innovative optoelectronic devices, including highly sensitive detectors and energy-efficient light-emitting diodes. However, fully harnessing this potential entails overcoming significant challenges in deciphering the complex quantum interactions underlying these phenomena. This necessitates a profound understanding of the interplay between light, charge, spin, and lattice vibrations within chiral perovskites.Addressing this challenge, the project pioneers an innovative computational framework that seamlessly integrates electronic structure theory, statistical physics, and molecular simulations. This multidisciplinary approach ensures computational efficiency while maintaining flexibility to incorporate additional theories and models. It provides access to gaining profound insights into the intricate physico-chemical mechanisms, as well as diverse structures and compositions to establish a robust structure-property relationship. Through this framework, this project aims to design unique chiral perovskites, which are expected to enhance the sensitivity of photodetectors and increase the energy efficiency of spin LEDs. Moreover, the fundamental insights from studying these materials extend beyond optoelectronics, influencing related disciplines in chemistry, biology, and the natural sciences, by offering new perspectives on chirality in both man-made and natural systems.