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Updated: Apr 12, 2026

Comprehensive Characterization of Extended Defects in Semiconductor Materials by a Scanning Electron Microscope
Published on: May 28, 2016
Structure and properties of electronic and hole centers in CsBr from theoretical calculations
M T E Halliday1, W P Hess, A L Shluger
1Department of Physics of Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, UK.
Abstract:
The electronic structure, geometry, diffusion barriers and optical properties of fundamental defects of CsBr are calculated using hybrid functional DFT and TD-DFT methods. The B3LYP functional with a modified exchange contribution has been used in an embedded cluster scheme to model the structure and spectroscopic properties of the self-trapped triplet exciton, interstitial Br atoms and ions, self-trapped holes and Br vacancies. The calculated migration barriers and positions of maxima of optical absorption bands are in good agreement with experiment, justifying the obtained defect geometries. The off-center triplet exciton luminescence energy is also accurately calculated.
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