First-principles Calculation of the Electronic Structure and Optical Properties of ZnO Co-doped with Nb and Ta

Abstract

First-principle calculations have been performed to investigate the electronic structure and optical properties of ZnO co-doped with Nb and Ta. The three doping structures are set to: Zn0.9375Nb0.0625O, Zn0.9375Ta0.0625O and Zn0.875Nb0.0625Ta0.0625O. The experiments show that co-doping with Nb and Ta narrows the band gap. And it causes the Fermi level to shift upwards and enter the conduction band, while enhancing the conductivity of the doped system. In addition, it has been determined that the dielectric imaginary part of the dopant system is larger than that of the pure ZnO in the low energy region. The absorption side of the dopant system, on the other hand, exhibits a redshift. Furthermore, the transmittance of the ultraviolet region is significantly increased, and the function loss spectrum appears to redshift. This will provide a good theoretical basis for the study and the applications of photoelectric materials co-doped with Nb and Ta. DOI: http://dx.doi.org/10.5755/j01.ms.25.3.19956

Effects of Ta2O5 on the microstructure and electrical properties of ZnO linear resistance ceramics

“…As a semiconductor material with wide direct band gap and large excitation binding energy, ZnO has good optical and electrical properties, Which make it widely used in short-wavelength optoelectronics devices, transparent conducting layers for displays, photocatalysts, photoconductors [1][2][3][4]. ZnO has been used as varistors [5] and linear resistance ceramics as well.…”