Computation screening towards high performance organic/organic-inorganic hybrid scintillators
Title: Computation screening towards high performance organic/organic-inorganic hybrid scintillators
SNIC Project: LiU-storage-2022-6
Project Type: LiU Storage
Principal Investigator: Xinyi Cai <>
Affiliation: Linköpings universitet
Duration: 2022-09-06 – 2023-09-01
Classification: 10302


This proposal includes a special focus on the study of purely organic thermally activated delayed fluorescent (TADF) materials/lead-free organic-inorganic hybrid metal halide materials under the excitation of soft X-ray, which are promising towards next generation high-performance X-ray scintillators. The research on organic/organic-inorganic scintillators flourished, aiming at integration into flexible optoelectronic imaging applications. Organic/lead-free organic-inorganic hybrid scintillators are environment-friendly, making them potential candidates towards cost-effective candidates for flexible X-ray detectors for real-time imaging applications. Pioneer works on purely organic room temperature phosphors, thermally activated delayed fluorescent emitters had been reported, while the detailed mechanism on charge carrier dynamics under the excitation of X-ray remained unclear, which are critical in the future development of scintillators with high light yields and short excitonic lifetime. In view of that, we are looking for computation techniques to: 1. Screening appropriate materials towards high performance X-ray scintillators 2. Simulated orbital transition dynamics to get deep insight into the electronic properties of these materials 3. Clarify the relationship between materials design and scintillation performance for future design guidelines Given that we are screening a large amount of materials, the computation cost will be pretty large, which is the reason we are looking for medium storage size computation resources. In our experiment, softwares like Gaussian, ORCA and CP2K will be frequently used for the simulation. The eventual goal of this project is to look for appropriate materials which will satisfy our requirement and build the connection between materials design with the final performance we are working with. The period we are requesting is ~12 months for the whole project, which will include two sub-topic during the whole run.