Harnessing Localized Charges for Advancing Polar Materials Engineering

Ziel

Semiconductor functionality hinges on the behaviour of excess charges, especially electrons and holes, crucial for storing, transporting, and converting energy. In certain semiconductors, charges can localize within lattice distortions, forming polarons or self-trapped excitons. While these entities alter material traits, there remains a gap in understanding their nature, especially in complex inorganic and organometallic materials, and methods for their reliable control and identification are lacking.

POLARISE aims to bridge approaches from materials engineering, computational materials science and condensed matter theory, seeking to attain comprehensive insights into the consequences of charge localization. It will develop holistic models that elucidate the interplay of effects that charge localization can have on various material properties, leveraging machine learning methods to study charge localization at varying temperatures, and identifying experimental signatures for their reliable detection.

By achieving these objectives, POLARISE will revolutionize our fundamental understanding and control of charge localization within complex materials. This breakthrough promises to not only advance material science but also unlock novel opportunities across various other fields. It will significantly contribute to improving semiconductor technologies, such as solar or photoelectrocatalytic cells, and enable precise identification of localized charges in experimental settings, pushing the boundaries of knowledge and technological possibilities.