Abstract
This work presents a comparative study of formation energy, crystalline structure, electronic, optical and electrical properties of Na doped ZnO with different positions and concentrations, by using the density functional and Boltzmann transport theories. In this study, we consider two possible configurations of Na doped ZnO: substitution of Zn by Na defects (NaZn), and interstitial Na defects (Nai). We have found that the position of Na has a great effect on physical properties of Na doped ZnO. The formation energy calculation shows that Na doped ZnO in Nai model is more stable that in NaZn one. The introduction of Nai to ZnO leads to an increase in the transmittance in visible light region while for NaZn a decrease in transmittance is observed. Nai model shows that the material can be used as a highly transparent conductive electrode. The results show that Na doped ZnO is suitable for photovoltaic device application.
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