Open AccessElectronic and optical properties of CuInSe2 from ab-initio calculations
Author(s) -
Jing Feng,
Bing Xiao,
Jingchao Chen
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
ISSN - 1000-3290
DOI - 10.7498/aps.56.5990
Subject(s) - ionic bonding , materials science , band gap , covalent bond , ab initio , refractive index , valence (chemistry) , adsorption , dielectric , ab initio quantum chemistry methods , electronic structure , molecular physics , atomic physics , condensed matter physics , chemistry , physics , ion , molecule , optoelectronics , quantum mechanics
In this articleoptical and electronic properties of CIS are studied from DFT calculations. For the exchange-correction energywe employ GGA in the form of RPBE. The interactions between valence electrons and ionic core are represented by the ultrasoft pseudo potential. By analyzing the resultsa mixed bonding state is found to exist in CISwhich is a strong ionic bond with a much weaker covalent bond. The interactions between Cu and Se are much stronger than that between In and Se. It was clarified that CuInSe2 has a direct band gap. We also calculate various optical properties of this materialsuch as reflection indexrefraction indexadsorption spectrum and dielectric constant. For the adsorption spectrumthere are six peaks3.17.610.016.119.0eV21.0eV and the strongest adsorption peak is located in ultraviolet region.