Theoretical studies on the structural, electronic, and optical properties of Cu2CdGeSe4

✍ Scribed by Dan Li; Furi Ling; Zhenye Zhu; Xinghong Zhang

• Publisher: Elsevier Science
• Year: 2011
• Tongue: English
• Weight: 316 KB
• Volume: 406
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2011.05.044

✦ Synopsis

We investigate the electronic structure for Cu 2 CdGeSe 4 in stannite structure with the first-principles method. This crystal is the direct band gap compound. In addition, the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory within the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectra of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and wide absorption spectrum for this material. The prominent structures in the spectra of reflectivity and energy-loss function are discussed in detail.