Effect of La doping on the electronic structure and optical properties of ZnO |
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| Authors: | SH DengMY Duan M Xu L He |
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| Institution: | a Laboratory for Low-dimensional Structure Physics, Institute of Solid State Physics, Sichuan Normal University, Chengdu 610068, P.R. China
b Key Lab of Information Materials of Sichuan Province & School of Electrical and Information Engineering, South-west University for Nationalities, Chengdu 610041, P.R. China |
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| Abstract: | 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 Zn1−xLaxO is found to weaken with the increase of La concentration. |
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| Keywords: | First-principles La-doped ZnO Electronic structure Optical properties |
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