Ab Initio Calculations of Charge Carrier Properties and Excited-State Processes in Scintillator Materials
EMSL Project ID
41094
Abstract
The development of new and improved materials for radiation detection is driven by unmet detector requirements for nuclear non-proliferation, homeland security, imaging for medical diagnosis and treatment, and fundamental science. The aim of this project is to develop multiphysics models to understand elemental processes and other limits to material performance, to evaluate the efficiency of light emission and energy resolution, to explore the origin of nonlinearity, to identify the possible physical limits of the detection response of existing materials and to enable a rigorous model-based exploration of new materials with improved performance. The proposed work will also significantly advance our understanding of the role of excited electronic states in materials response and modification. This level of understanding is currently lacking and is essential for diverse research areas of interest to DOE, such as materials for nuclear energy, radiation detectors, novel semiconductor devices and nanostructures, photo-catalysis, solid-state lighting, and the efficient conversion of sunlight into electrical energy.
Project Details
Project type
Exploratory Research
Start Date
2010-12-28
End Date
2012-01-01
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Gao F, YL Xie, SN Kerisit, LW Campbell, and WJ Weber. 2011. "Yield, variance and spatial distribution of electron–hole pairs in CsI." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 652(1):564-567. doi:10.1016/j.nima.2010.08.063
Prange MP, RM Van Ginhoven, N Govind, and F Gao. 2013. "Formation, stability and mobility of self-trapped excitations in NaI and NaI1-xTIx from first principles." Physical Review. B, Condensed Matter and Materials Physics 87(11):Article No. 115101. doi:10.1103/PhysRevB.87.115101
Wang Z, S Xue, J Li, and F Gao. 2011. "First principles study of p-type doping in SiC nanowires: role of quantum effect ." Journal of Nanoparticle Research 13(7):2887-2892. doi:10.1007/s11051-010-0177-y