Simulation Calculation and Analysis of Electronic Structure and Electrical Properties of Metal-Doped SnO2

Abstract EN

SnO2 is an almost insulated semiconductor material, which increases the contact resistance of the AgSnO2 electrical contact material.

Therefore, by improving the electrical performance of SnO2, the electrical properties of the AgSnO2 can be optimized.

The first principle method based on density functional theory is used to calculate the electronic structure, formation energy, band structure, density of states, and differential charge density of SnO2 doped with the metals Ti, Sr, Ge, Sb, and Ga.

The results show that metal-doped SnO2 materials are still direct bandgap semiconductor materials, and the effect of the electronic states of the metallic elements enhances the localization of the energy band, decreases the bandgap, increases the carrier concentration at the Fermi level, and enhances the electrical performance of the materials, and the bandgap of Ga-doped SnO2 is the smallest, 0.041 eV.

And the charge transfer between Sb, Sr, Ga, Ti, and Ge metal atoms and O atoms increases, especially between Ga atom and O atom; that is, the electrical performance of Ga doping is better.