Molecular Simulation Study of Piezoelectric Potential Distribution in a ZnO Nanowire under Mechanical Bending

Journal Article · Sun Jan 01 00:00:00 EST 2017 · MRS Advances

DOI:https://doi.org/10.1557/adv.2017.318· OSTI ID:1544393

Tan, Dan; Xiang, Yuan; Leng, Yongsheng

ABSTRACT Molecular dynamics (MD) simulations are carried out to investigate the interfacial sliding dynamics of a ZnO piezoelectric nanogenerator in an atomic force microscope (AFM) setting. The molecular system includes a vertically aligned ZnO nanowire along the [0001] direction and a Pt (111) metal tip sliding over it. We calculate the piezoelectric potential distributions based on the equilibrium molecular configurations using classical ionic charges. Simulation results reveal the very detailed evolution changes of the piezopotential within the nanowire, which are largely contributed from the different internal tensile or compressive strains induced by mechanical bending of the ZnO nanowire. Variations of the normal contact and lateral frictional forces versus the sliding distance of the Pt metal tip are also presented.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE
• OSTI ID: 1544393
• Journal Information: MRS Advances, Vol. 2, Issue 56; ISSN 2059-8521
• Publisher: Materials Research Society (MRS)
• Country of Publication: United States
• Language: English