Open AccessStudy on the electronic structures of CsI crystal with F-type color center
Author(s) -
Chunying Pu,
Tingyu Liu,
Changjie Liu,
Xiaoming Bai,
Chunping Li,
Hui Song
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.453
Subject(s) - crystal (programming language) , center (category theory) , band gap , vacancy defect , absorption (acoustics) , physics , dirac (video compression format) , atomic physics , conduction band , energy (signal processing) , materials science , condensed matter physics , optics , quantum mechanics , chemistry , electron , crystallography , computer science , programming language , neutrino
The electronic structures of the perfect CsI crystal and the crystal containing iodine vacancy and F, F2 color centers are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, by using a numerically discrete variational (DV-Xα) method. Calculated results reveal that the existence of the iodine vacancy results in the band gap widening and does not introduce the new energy level in the forbidden band. However, the crystal containing F color centers and F2 color centers have their donor energy levels introduced in the forbidden band. The transition energy from energy level of F color center and F2 color center to the bottom of conduction band is 169 eV (736 nm) and 115 eV, respectively, which are consistent with the experimental results. This result indicates that the 750 nm absorption band originates from the F color center and the 11 eV absorption band originates from F2 color center.