First-Principles Study of Electronic Conductivity, Structural and Electronic Properties of Oxygen-Vacancy-Defected SnO₂.

The use of computer simulations has become almost essential for prediction and interpretation of device's performance. In gas sensing field, the simulation of specific conditions, which determine the physical-chemical properties of widely used metal oxide semiconductors, can be used to investigate the performance of gas sensors based on these kinds of materials. The aim of this work was to evaluate the physical-chemical properties of tin dioxide employed for environmental and health gas sensing application and to investigate the influence of oxygen vacancies on its properties by means of density functional theory. Two samples, having different concentration of oxygen vacancies, were deeply studied in terms of their structural, electronic and electrical properties. It was proved the influence of oxygen vacancies on lattice parameter. By increasing oxygen vacancies concentration, the increased number of impurity states took these closer to the conduction band minimum, which can lead to an easier adsorption process of oxygen species and their availability to be exchanges with the molecules of the target gases. In this way a reduction of the operating temperature can be observed, thus reducing the power consumption of devices, while keeping the catalytic performance of the material.