Optical properties of Cu-doped ZnO nanoparticles experimental and first-principles theory research

• Published in: Journal of materials science. Materials in electronics 2012-08, Vol.23 (8), p.1521-1526
• Main Authors: Zheng, J. H., Song, J. L., Jiang, Q., Lian, J. S.
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry and Materials Science; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Copper; Cross-disciplinary physics: materials science; rheology; Doping; Electron states; Electronics; Emission; Exact sciences and technology; Materials Science; Materials synthesis; materials processing; Methods of electronic structure calculations; Nanoparticles; Nanopowders; Nanoscale materials and structures: fabrication and characterization; Optical and Electronic Materials; Optical properties; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures; Physics; Sol gel process
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-012-0622-z

Zn 1− x Cu x O nanoparticles were synthesized by using sol–gel method. Structure and optical properties of Zn 1− x Cu x O nanoparticles were studied experimentally and theoretically. The simulations are based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. The results showed that the UV emission is effectively quenched and the emission in visible-light region is enhanced by Cu-doping, which are theoretically explained to be attributed to the electronic intra-band transition from the occupied bands to the unoccupied ones under irradiation. Therefore, Zn 1− x Cu x O system may be a potential candidate for photocatalytic in visible light range.