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
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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2011