Off-center Tl and Na dopant centers in CsI

Journal Article · Wed Dec 11 00:00:00 EST 2013 · Journal of Physics. Condensed Matter, 25(49):Article No. 495504

DOI:https://doi.org/10.1088/0953-8984/25/49/495504· OSTI ID:1130267

Van Ginhoven, Renee M.; Schultz, P. A.

We use density functional theory calculations to characterize the electronic and structural properties of the Tl and Na dopant centers in CsI. We nd that the Tl and Na centers can accept one or two electrons and couple to long-range relaxations in the surrounding crystal lattice to distort strongly off-center to multiple distinct minima, even without a triplet excitation. The long-range distortions are a mechanism to couple to phonon modes in the crystal, and are expected to play an important role in the phonon-assisted transport of polarons in activated CsI and subsequent light emission in this scintillator.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1130267
• Report Number(s): PNNL-SA-96152; NN2001000
• Journal Information: Journal of Physics. Condensed Matter, 25(49):Article No. 495504, Journal Name: Journal of Physics. Condensed Matter, 25(49):Article No. 495504
• Country of Publication: United States
• Language: English