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The lack of reliable quantitative estimates of the length and time scales associated with hot electron thermalization after a gamma-ray induced energy cascade obscures the interplay of various microscopic processes controlling scintillator performance and hampers the search for improved detector materials. We apply a detailed microscopic kinetic Monte Carlo model of the creation and subsequent thermalization of hot electrons produced by gamma irradiation of six important scintillating crystals to determine the spatial extent of the cloud of excitations produced by gamma rays and the time required for the cloud to thermalize with the host lattice. The main ingredients of the model are ensembles of microscopic track structures produced upon gamma excitation (including the energy distribution of the excited carriers), numerical estimates of electron-phonon scattering rates, and a calculated particle dispersion to relate the speed and energy of excited carriers. All these ingredients are based on first-princi...

We have employed a Monte Carlo (MC) method to study intrinsic properties of two alkaline-earth halides, namely, BaF2 and CaF2, relevant to their use as radiation detector materials. The MC method follows the fate of individual electron-hole (e-h) pairs and thus allows for a detailed description of the microscopic structure of ionization tracks created by incident γ-ray radiation. The properties of interest include the mean energy required to create an e-h pair, W, Fano factor, F, the maximum theoretical light yield, and the spatial distribution of e-h pairs resulting from γ-ray excitation. Although W and F vary with incident photon energy at low energies, they tend to constant values at energies higher than 1 keV. W is determined to be 18.9 and 19.8 eV for BaF2 and CaF2, respectively, in agreement with published data. The e-h pair spatial distributions exhibit a linear distribution along the fast electron tracks with high e-h pair densities at the end of the tracks. Most e-h pairs are created by interband...

A Monte Carlo model of electron thermalization in inorganic scintillators, which was developed and applied to CsI in a previous publication [Wang et al., J. Appl. Phys. 110, 064903 (2011)], is extended to another material of the alkali halide class, NaI, and to two materials from the alkaline-earth halide class, CaF2 and BaF2. This model includes electron scattering with both longitudinal optical (LO) and acoustic phonons as well as the effects of internal electric fields. For the four pure materials, a significant fraction of the electrons recombine with self-trapped holes and the thermalization distance distributions of the electrons that do not recombine peak between approximately 25 and 50 nm and extend up to a few hundreds of nanometers. The thermalization time distributions of CaF2, BaF2, NaI, and CsI extend to approximately 0.5, 1, 2, and 7 ps, respectively. The simulations show that the LO phonon energy is a key factor that affects the electron thermalization process. Indeed, the higher the LO pho...

A Monte Carlo (MC) model was developed and implemented to simulate the thermalization of electrons in inorganic scintillator materials. The model incorporates electron scattering with both longitudinal optical and acoustic phonons. In this paper, the MC model was applied to simulate electron thermalization in CsI, both pure and doped with a range of thallium concentrations. The inclusion of internal electric fields was shown to increase the fraction of recombined electron-hole pairs and to broaden the thermalization distance and thermalization time distributions. The MC simulations indicate that electron thermalization, following γ-ray excitation, takes place within approximately 10 ps in CsI and that electrons can travel distances up to several hundreds of nanometers. Electron thermalization was studied for a range of incident γ-ray energies using electron-hole pair spatial distributions generated by the MC code NWEGRIM (NorthWest Electron and Gamma Ray Interaction in Matter). These simulations revealed ...

To probe the nature of the physical processes responsible for the nonlinear scintillation light yield of inorganic scintillators, we have combined an ab initio based Monte Carlo code for calculating the microscopic spatial distributions of electron-hole pairs with an atomistic kinetic Monte Carlo (KMC) model of energy-transfer processes. In the present study, we focus on evaluating the contribution of an annihilation mechanism between self-trapped excitons (STE) to the scintillation response of pure CsI and Ce-doped LaBr3. A KMC model of scintillation mechanisms in pure CsI was developed previously and we introduce in this publication a similar model for Ce-doped LaBr3. We show that the KMC scintillation model is able to reproduce both the kinetics and efficiency of the scintillation process in Ce-doped LaBr3. Relative light output curves were generated at several temperatures for both scintillators from simulations carried out at incident γ-ray energies of 2, 5, 10, 20, 100, and 400 keV. These simulation...