Ab initio calculation of intrinsic point defects in CuInSe2
作者： C. Domain , S. Laribi , S. Taunier , J.F. Guillemoles
DOI: 10.1016/S0022-3697(03)00208-7
关键词: Density of states 、 Ab initio 、 Ab initio quantum chemistry methods 、 Local-density approximation 、 Density functional theory 、 Chemistry 、 Crystallographic defect 、 Chalcopyrite 、 Molecular physics 、 Semiconductor 、 Condensed matter physics
摘要: Abstract Preliminary ab initio calculation of different point defects energy and electronic density states have been performed on the prototype chalcopyrite semiconductor CuInSe 2 . The simulation method used is based functional theory within framework pseudo-potentials plane waves basis. isolated neutral considered are: V Cu , In Se i complex are 2Cu +Cu 2V +In some which being computed for first time by advanced techniques. agreement with previous results, we show that (such as ) pair (2V very low formation energies. Some energies were found significantly lower than estimations. comparison exchange correlation (LDA or GGA) discussed. perturbation induced presence these ideal also presented.
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