Trapping of Holes and Excitons in Scintillators: CsI and LaX3 (X = Cl, Br)

Journal Article · Sun Aug 15 04:00:00 EDT 2010 · IEEE Transactions on Nuclear Science, 57(4):2303-2308

DOI:https://doi.org/10.1109/TNS.2010.2052468· OSTI ID:1000619

Van Ginhoven, Renee M; Jaffe, John E; Kerisit, Sebastien N; Rosso, Kevin M

We present computational results for trapping of polarons and excitons in undoped CsI, LaCl$$_{3}$$ and LaBr$$_{3}$$, using plane-wave-pseudopotential density functional theory with Hartree-Fock exact exchange. The optimized V$$_{K}$$ center and STE in CsI is a distortion of two iodine atoms from the lattice to form an interstitial bound I$$_{2}^{-}$$ molecule, consistent with previous theoretical and experimental results. In both LaCl$$_{3}$$ and LaBr$$_{3}$$, the relaxed STE configuration involves only one displaced halide ion, and does not form an X$$_{2}^{-}$$. The calculated luminescence energy for the STE in LaCl$$_{3}$$ and LaBr$$_{3}$$ is 4.1 and 3.7 eV, respectively.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1000619
• Report Number(s): PNNL-SA-71132; NN2001000
• Journal Information: IEEE Transactions on Nuclear Science, 57(4):2303-2308, Journal Name: IEEE Transactions on Nuclear Science, 57(4):2303-2308 Journal Issue: 4 Vol. 57; ISSN 0018-9499; ISSN IETNAE
• Country of Publication: United States
• Language: English

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
ATOMS
CONFIGURATION
CsI
DFT
EXCITONS
FUNCTIONALS
HALIDES
INTERSTITIALS
IODINE
LUMINESCENCE
LaBr3
PHOSPHORS
POLARONS
STE
TRAPPING
exciton
scintillators
theory