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 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 o*-center triplet exciton luminescence energy is also accurately calculated.
Revised: July 23, 2015 |
Published: June 24, 2015
Citation
Halliday M.T., W.P. Hess, and A.L. Shluger. 2015.Structure and properties of electronic and hole centers in CsBr from theoretical calculations.Journal of Physics: Condensed Matter 27, no. 24:245501.PNNL-SA-108312.doi:10.1088/0953-8984/27/24/245501