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Ab Initio Calculations of Charge Carrier Properties and Excited-State Processes in Scintillator Materials

EMSL Project ID


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
End Date


Principal Investigator

Renee Van Ginhoven
Pacific Northwest National Laboratory

Team Members

Micah Prange
Pacific Northwest National Laboratory

Niranjan Govind
Pacific Northwest National Laboratory

Sebastien Kerisit
Pacific Northwest National Laboratory

Fei Gao
Pacific Northwest National Laboratory

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