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

Abstract

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.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1544393
Resource Type:
Journal Article
Journal Name:
MRS Advances
Additional Journal Information:
Journal Volume: 2; Journal Issue: 56; Journal ID: ISSN 2059-8521
Publisher:
Materials Research Society (MRS)
Country of Publication:
United States
Language:
English

Citation Formats

Tan, Dan, Xiang, Yuan, and Leng, Yongsheng. Molecular Simulation Study of Piezoelectric Potential Distribution in a ZnO Nanowire under Mechanical Bending. United States: N. p., 2017. Web. doi:10.1557/adv.2017.318.
Tan, Dan, Xiang, Yuan, & Leng, Yongsheng. Molecular Simulation Study of Piezoelectric Potential Distribution in a ZnO Nanowire under Mechanical Bending. United States. doi:10.1557/adv.2017.318.
Tan, Dan, Xiang, Yuan, and Leng, Yongsheng. Sun . "Molecular Simulation Study of Piezoelectric Potential Distribution in a ZnO Nanowire under Mechanical Bending". United States. doi:10.1557/adv.2017.318.
@article{osti_1544393,
title = {Molecular Simulation Study of Piezoelectric Potential Distribution in a ZnO Nanowire under Mechanical Bending},
author = {Tan, Dan and Xiang, Yuan and Leng, Yongsheng},
abstractNote = {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.},
doi = {10.1557/adv.2017.318},
journal = {MRS Advances},
issn = {2059-8521},
number = 56,
volume = 2,
place = {United States},
year = {2017},
month = {1}
}