Eur. Phys. J. B 80, 25-30 (2011)
https://doi.org/10.1140/epjb/e2011-10295-y

First-principles investigation of electronic structure and optical properties in N-F codoped ZnO with wurtzite structure

¹ College of Arts and Science, Heilongjiang Bayi Agricultural University, Daqing, 163319, P.R. China
² Institute of Solid State Physics, Sichuan Normal University, Chengdu, 610068, P.R. China
³ College of Chemistry and Molecular Sciences of Wuhan University, Wuhan, 430072, P.R. China
⁴ College of Chemistry, Nankai University, Tianjin, 300071, P.R. China

Corresponding author: ^a wenj3008@126.com

Received: 10 April 2010
Revised: 12 December 2010
Published online: 4 March 2011

Abstract

The electronic structures and optical properties of pure, N-doped and N-F codoped ZnO are investigated based on the density-functional theory. The calculations of the impurity formation energies and ionization energies for these systems indicate that incorporating the reactive donor F into N doped ZnO systems, not only enhances the N acceptor solubility, but also leads to a shallower N acceptor energy level in the band gap in p-type codoped ZnO. In addition, we analyze the imaginary part of the dielectric functions, and reflectivities for pure and N-F codoped ZnO. Compared with the pure ZnO, the remarkable feature in the dielectric function for N-F codoped ZnO is that there is a sharp peak in the low-energy region.