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Effect of La doping on the electronic structure and optical properties of ZnO

✍ Scribed by S.H. Deng; M.Y. Duan; M. Xu; L. He

Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
446 KB
Volume
406
Category
Article
ISSN
0921-4526

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✦ Synopsis

The electronic structure and optical properties of ZnO doped with La have been investigated using density functional theory based on first-principles ultrasoft pseudopotential method. The calculated results show that the La doping increases the bandgap of ZnO, in agreement with the experimental results; while the Fermi level shifts into the conduction band, revealing the so-called Burstein-Moss effect. In comparison to pure ZnO, a new peak appears in the imaginary part of dielectric function in the system doped with La and the optical absorption edge has been obviously changed. Moreover, the covalent property of Zn 1 Γ€ x La x O is found to weaken with the increase of La concentration.

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