First-principles calculations of hole trapping and transport: Effects on scintillator luminescence
First-principles calculations of hole trapping and transport: Effects on scintillator luminescence
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DOI：
10.1016/s0022-2313(99)00286-0
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发表时间：
2000-05-01
影响因子：
3.6
通讯作者：
Weber, MJ
中科院分区：
文献类型：
--
作者：
Klintenberg, M;Derenzo, SE;Weber, MJ
An ab initio molecular orbital program is applied to clusters to compute energies and electron densities that describe the formation and transport of holes produced by ionizing radiation and their effects on luminescence of inorganic scintillator crystals. The resulting electron density plots for CsI show that a relaxed hole is shared equally by two bound I atoms (the classic V-k center). The calculated energy barrier for motion of the self-trapped hole is in excellent agreement with that expected from experimental measurements of the temperature dependence of the slow scintillation rise time of Tl-activated CsI. For CaF2 initial V-k center formation is again predicted. The calculated energy barrier against hole migration is in reasonable agreement with the experimental value, however the scintillation rise time of Eu2+-activated CaF2 is very fast. In this case the Eu2+ activator promptly captures a hole before it can become self-trapped, (C) 2000 Elsevier Science B.V. All rights reserved.
