Study on the electronic and optical properties of La, Ce and Nd doped SnO2. Issue 2 (1st July 2015)

• Record Type: Journal Article
• Authors: Shao, Tingting; Zhang, Fuchun
• Is Part Of: Nanomaterials and energy. Volume 4:Issue 2(2015)
• Page Start: 1
• Page End: 18
• Publication Date: 2015-07-01
• Subjects: Nanostructured materials -- Periodicals; Nanostructures -- Periodicals; 620.115
• DOI: 10.1680/nme.15.00009
• Languages: English
• ISSNs: 2045-9831

Abstract

Abstract : To study the influence of rare earth element doping on the electronics structure and properties of SnO2, the lattice parameters, band structures, density of states, electron density differences and optical properties are investigated by density functional theory (DFT) based on the plane wave pseudopotential method. The calculated results show that the bond lengths change the most due to La doping while the least for Nd, which indicate the lattice distortion caused by rare earth doped in SnO2 is related to the covalent radius of doping atom. The band gap of SnO2 reduces the most due to La doping, but it is found that there spin up levels are in the forbidden band for Nd doping. The density of states shows that Nd-doped SnO2 is half-metal material due to the existence of spin up f electrons, and significant hybrid effects are induced by from Nd 4f and O 2p states. The charge density difference shows that rare earth doping makes the electrons of SnO2 redistribution and the metal property enhances. La atom loses electrons the most and Nd atom loses the least, which are consistent with the calculated results of band gaps. The calculated results of optical properties show that the imaginary part of the dielectric function have a red shift, and the optical anisotropy of SnO2 is not strong, which indicates SnO2 crystal may have preferred orientation along [0 0 1].