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.
- Band-gap engineering
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- Electronic, Optical and Magnetic Materials
- Surfaces, Coatings and Films