Use of local-density approximation pseudopotentials in range separated hybrid exchange-correlation functional method to investigate Pb doped SnO$_2$

In this study, the structural, electronic and optical properties of Pb doped rutile SnO$_2$ were investigated using the range separated hybrid exchange-correlation functional method. In the calculations, LDA pseudopotentials were used instead of the standard PBE pseudopotentials. According to the results obtained in this present work, when the LDA pseudopotentials are used instead of PBE pseudopotentials in HSE06 method with a mixing parameter of %29, the electronic structure of rutile SnO$_2$ can be described as quite compatible with experimental data. At the same time, in the Pb doped SnO$_2$ cases, using the same method, electronic structure, and especially the band gap were described quite compatible with the experimental data. Consistent with experimental data, the band gap narrows as the Pb doping rate increases. The computational results obtained in this study show that the reason for this narrowing is the change in the conduction band edges. Due to this effect of the Pb atom, the bandgap can be narrowed in a controlled manner by using the addition amount of the Pb atom.

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