Open AccessElectronic structure of intrinsic defects and mechanism of donor-acceptor pair luminescence in CuI crystal
Author(s) -
Hailan Liu,
Ming Gu,
Rui Zhang,
Rongkun Xu,
Guangwu Li,
Xiaoping Ouyang
Publication year - 2006
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.55.6574
Subject(s) - luminescence , acceptor , materials science , copper , crystallographic defect , crystal (programming language) , recombination , density functional theory , electronic structure , tetrahedron , doping , iodide , crystal structure , crystallography , chemical physics , molecular physics , condensed matter physics , chemistry , optoelectronics , inorganic chemistry , computational chemistry , physics , computer science , programming language , metallurgy , biochemistry , gene
The electronic structures of γ phase copper iodide crystal and the intrinsic point defects associated with iodine and copper have been studied with relativistic density functional theory and embedded cluster method. The simulations for point defects show that the tetrahedron interstitial copper atoms and copper vacancies may lead to the shallow donor and acceptor levels in the energy gap, which is related with the origins of the broad donor-acceptor pair recombination luminescence band 420—430 nm of CuI crystal.