Title:	Computational Design and High-Throughput Screening of High-Entropy Organic/Organic-Inorganic Hybrid Glass Materials
DNr:	LiU-storage-2025-2
Project Type:	LiU Storage
Principal Investigator:	Xinyi Cai <xinyi.cai@liu.se>
Affiliation:	Linköpings universitet
Duration:	2025-09-05 – 2025-11-01
Classification:	10302
Keywords:

Abstract

This proposal targets the investigation of organic thermally activated delayed fluorescent (TADF) materials and organic–inorganic hybrid metal halide materials under X‑ray excitation, aiming to establish next-generation high-performance radiation scintillators. Research in organic and hybrid scintillators is rapidly expanding, driven by the need for eco-friendly, cost-effective platforms for advanced X‑ray detectors. These materials show strong potential for enabling high-resolution, real-time, and even flexible imaging applications. Accordingly, our project seeks to: Screen candidate materials for high-performance X‑ray and particle radiation scintillators. Simulate orbital transition dynamics to uncover detailed electronic properties of selected compounds. Clarify the relationship between molecular design and scintillation performance, generating actionable design guidelines for future development. Since our screening involves a large number of materials, the computational costs will be substantial. To support this work, we request allocation of Linköping University (LiU) local storage and computational resources. Our simulations will employ state-of-the-art quantum-chemical software, including Gaussian, ORCA, and CP2K. Over the course of this 12‑month project, we aim to: Identify promising materials that satisfy our performance requirements, and Establish a clear linkage between molecular features and scintillation behavior.