First-principles studies of the electronic and mechanical properties of ZnO nanobelts with different dominant...

The electronic and elastic properties of [0001] ZnO nanobelts with different lateral dimensions have been studied by employing first-principles approaches. We find that the surface effects are dominant for the energetic stability of the nanobelt, while the quantum confinement effect plays an important role in the band gaps of the nanobelts. More importantly, we show that the different dominant surfaces of nanobelts have important influences on the band gaps, but minimal effects on the size dependence of the Young's modulus. The Young's modulus is larger than the bulk value and decreases with the increase of the square root of the cross-sectional area of the nanobelts. Finally, we find that the continuum-based model proposed for the Young's modulus of nanostructures is applicable for ZnO nanowires of 10-200 nm diameter, but not for ultrathin nanowires and nanobelts.