Band-gap engineering of SnO2

Using first principles calculations based on density functional theory (DFT), the electronic properties of SnO2 bulk and thin films are studied. The electronic band structures and total energy over a range of SnO2-multilayer have been studied using DFT within the local density approximation (LDA). We show that changing the interatomic distances and relative positions of atoms could modify the band-gap energy of SnO2 semiconductors. Electronic-structure calculations show that band-gap engineering is a powerful technique for the design of new promising candidates with a direct band-gap. Our results present an important advancement toward controlling the band structure and optoelectronic properties of few-layer SnO2 via strain engineering, with important implications for practical device applications. (C) 2015 Published by Elsevier B.V.