The Study on the Structural and Optical Properties of C-F Codoped Zinc Oxide from Ab Initio Calculations
The structural and optical properties of C-doped and C-F colonel Zoo compounds are investigated by using a first principle method with the plane wave pseudopotential calculations, based on the density functional theory(DFT), within generalized-gradient approximation (GGA). We discuss the structural properties by comparison with C-Al and C-Ga doped systems and the calculated results demonstrate that the c/a is smaller than C doped ZnO when incorporating F into the system and C-F codoping causes a smaller lattice mismatch compared with the C-Al codoped ZnO. Moreover, we focus on the complex dielectric function in order to investigate the optical properties. By analysing the results, we remark that the absorption edge shift the lower energy region(red shift) when incorporating C-F into ZnO compound.
C. Y. Zuo et al., "The Study on the Structural and Optical Properties of C-F Codoped Zinc Oxide from Ab Initio Calculations", Advanced Materials Research, Vols. 311-313, pp. 1267-1270, 2011