Abstract
In this paper, we study the effect of Li position on the physical properties of Li doped ZnO with different concentrations (6.25%, 12.5% and 18.75%), by using density functional theory and Boltzmann transport theory. In this work, two possible configurations of Li-doped ZnO are considered: substitution of Zn by Li atom (LiZn), and Li takes the interstitial position (Lii). It is found found that the position and the concentration of Li play an important role in determining the suitable applications for Li doped ZnO. It is also shown that the obtained results are in good agreement with experimental studies.
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