Strain engineering for ZnO nanowires: First-principle calculations

• Published in: Physics letters. A 2014-03, Vol.378 (16-17), p.1174-1179
• Main Author: Zhang, Zi-Yue
• Format: Article
• Language: English
• Subjects: Compressive properties; Energy gaps (solid state); First-principle; Mathematical analysis; Nanowires; Nonlinearity; Shear strain; Strain; Strain engineering; Zinc oxide; ZnO nanowire
• ISSN: 0375-9601; 1873-2429
• DOI: 10.1016/j.physleta.2014.02.029

We employ density-functional theory to investigate the strain engineering for infinitely long [0001] ZnO nanowires with rectangular cross sections. The structural and electronic properties of ZnO nanowires with uniaxial, lateral and shear strain are systemically calculated. The results show that the band-gaps of ZnONWs will decrease (increase) with increasing (decreasing) tensile (compressive) uniaxial strain. The tensile (compressive) lateral strain on {10 1̅0} surfaces will improve (reduce) the band-gaps for ZnONW with clearly nonlinear characteristic, while the change trend of band-gaps for ZnONW with lateral strain on {1 2̅10} surfaces is basically opposite. When we enhance shear strain on ZnONWs, the band-gaps are reduced. The increasing shear strain along [10 1̅0] direction will sharply reduce the band-gap and the curve is nonlinear, while the band-gap decreases nearly linearly with the increase of shear strain along [1 2̅10] direction. •We study strain engineering for [0001] ZnONWs with rectangular cross sections.•Band-gaps decrease with increasing uniaxial strain.•The lateral strains on two surfaces have opposite effect on band-gaps.•Shear strain can reduce the band-gaps.•Band-gaps change evidently non-linearly with lateral strain and shear strain.