Electronic Structures and Optical Properties of CuIn_1-XGa_XSe₂ by First-Principle Calculations

Abstract:

First-principle calculations on the electronic structures and optical properties of CuIn_1-xGa_xSe₂(x=0, 0.25, 0.5, 0.75 and 1) reveal that CuIn_1-xGa_xSe₂ are small band gap materials and the ground state is stabiles from x=0 to 1 while the band-gap of the quaternary compound widen, all of that are in good agreement with the experimental results. We find that the obviously double peak structure of the imaginary of dielectric function centered about from 0.9 to 5.0 while a distinct peak appears at about 2.2eV and a smooth increasing with another peak appearing at about 5.5eV for the different content of Ga appearing in the absorption spectrum, all of which indicate the different band gap for the transition.

• Periodical: Advanced Materials Research (Volumes 239-242)
• Pages: 1304-1308
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.239-242.1304
• Online since: May 2011
• Authors: Zong Bao Li
• Keywords: Crystal Structure, Electronic Band Structure, First-Principle, Optical Property

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