Electronic and optical properties of CuGaS2: First-principles calculations

✍ Scribed by Bin Xu; Xingfu Li; Zhen Qin; Congguo Long; Dapeng Yang; Jinfeng Sun; Lin Yi

• Publisher: Elsevier Science
• Year: 2011
• Tongue: English
• Weight: 593 KB
• Volume: 406
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2010.12.034

✦ Synopsis

Electronic structure and optical properties of CuGaS 2 are calculated using the full potential linearized augmented plane wave plus local orbitals method. The calculated equilibrium lattice is in reasonable agreement with the experimental data. The electronic structures indicate that CuGaS 2 is a semiconductor with a direct bandgap of 0.81802 eV. Furthermore, other experiments and theory also show that this material has a direct bandgap. It is noted that there is quite strong hybridization between Ga 3d and S 3s orbitals, which belongs to the (GaS 2 ) À . The complex dielectric functions are calculated, which are in good agreement with the available experimental results.