The interest in semiconductor nanostructures dimensional (1D) is essentially related to their unique physical properties and the possibilities, already demonstrated, to be used in active electronic circuits. In this context, applications in several areas have already been explored, such as optoelectronic devices, lasers, chemical and biological sensors, and devices for energy conversion and storage. Among the several materials that have already been modeled in nanostructures, the tin oxide (SnO2) has received great attention, mostly due to promising applications as gas sensors. In order to achieve such a goal, such as selectivity and sensitivity to certain gases, it is important do explore the properties of nanostructures, scaling behavior, morphologies and functionalizations. The major goal of this project is to explore the physical properties of oxide nanowires, especially tin oxide and zinc oxide, using atomistic simulation methods based on the first principles calculations. More specifically, we will explore the features of oxide nanowires and the potential applications to work as sensors for various gases. One of the focus of this project is to understand the microscopic processes for gas detection, with applications in the fuel, oil and derivative industrial area. For example, we will examine the response of functionalized nanowires for interaction with the hydrogen sulfide gas (H2S), liquefied petroleum gas, ethanol and methanol.
News published in Agência FAPESP Newsletter about the scholarship: