Accurate Crystal Structure Prediction of New 2D Hybrid Organic Inorganic Perovskites

arXiv:2403.06955v1 Announce Type: cross
Abstract: Low dimensional hybrid organic-inorganic perovskites (HOIPs) represent a promising class of electronically active materials for both light absorption and emission. The design space of HOIPs is extremely large, since a diverse space of organic cations can be combined with different inorganic frameworks. This immense design space allows for tunable electronic and mechanical properties, but also necessitates the development of new tools for in silico high throughput analysis of candidate structures. In this work, we present …

abstract arxiv class cond-mat.mtrl-sci cs.lg design diverse frameworks hybrid light low materials prediction space type