The hinge morphology of SnO2 as multifunctional semiconductor: What we can learn from simulations, theory, and experiments

Our interaction with materials occurs through their surfaces whose properties are strongly dependent on morphology, structure, and atomic arrangement. Unfortunately, obtaining a detailed correlation between the surface morphology with its properties is not straightforward. SnO2 is a multifunctional semiconductor ceramic that is exploited in several technological devices from sensor to energy storage, water splitting, and solar to fuel photocatalysis. This work focused on the structural, energetic, and electronic properties of low and high index surfaces of SnO2 semiconductor and assessed the morphology-dependent process via first-principles calculations, at the density functional theory level. Importantly, our explicitly dynamic approach elucidates the atomic ar-rangements and stability of the exposed surfaces to provide a close match between experimental field emission scanning electron microscopy images and computational simulation. These findings can potentially set a foun-dation for establishing synthesis techniques for drive the morphology evolution through the control of tem-perature/pressure, and/or based on surface interactions of the selective adsorption of solvents/surfactants.

Automated summary

This study focuses on the structural, energetic, and electronic properties of low and high index surfaces of SnO2 semiconductor by using first-principles calculations. The findings provide a close match between experimental field emission scanning electron microscopy images and computational simulation, elucidating the atomic arrangements and stability of the exposed surfaces. These results can potentially guide the synthesis techniques for controlling morphology evolution through temperature/pressure control or selective adsorption of solvents/surfactants based on surface interactions.