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Electronic and optical properties of CuInSe2 from ab-initio calculations

Feng Jing Xiao Bing Chen Jing-Chao

Electronic and optical properties of CuInSe2 from ab-initio calculations

Feng Jing, Xiao Bing, Chen Jing-Chao
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Publishing process
  • Received Date:  17 December 2006
  • Accepted Date:  07 March 2007
  • Published Online:  05 May 2007

Electronic and optical properties of CuInSe2 from ab-initio calculations

  • 1. 稀贵及有色先进材料教育部重点实验室及云南省新材料制备与加工重点实验室,昆明理工大学,昆明 650093

Abstract: In this article,optical and electronic properties of CIS are studied from DFT calculations. For the exchange-correction energy,we 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 results,a mixed bonding state is found to exist in CIS,which 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 material,such as reflection index,refraction index,adsorption spectrum and dielectric constant. For the adsorption spectrum,there are six peaks:3.1,7.6,10.0,16.1,19.0eV,21.0eV and the strongest adsorption peak is located in ultraviolet region.

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