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 (${\mathit{Li}}_{\mathit{Zn}}$), and Li takes the interstitial position (${\mathit{Li}}_i$). 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.

中文翻译：

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Li的位置和浓度对ZnO物理性能的影响：密度泛函研究

本文利用密度泛函理论和玻尔兹曼输运理论研究了Li位置对不同浓度（6.25％，12.5％和18.75％）的Li掺杂ZnO物理性能的影响。在这项工作中，考虑了两种可能的掺杂锂的ZnO构型：用Li原子取代Zn（${\mathit{里}}_{\mathit{锌}}$），然后李将其置于非页内广告位置（${\mathit{里}}_{\mathrm{一世}}$）。发现锂的位置和浓度在确定掺锂的ZnO的合适应用中起着重要作用。还表明所获得的结果与实验研究非常吻合。