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Title: On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator

Abstract

We carry out molecular dynamics (MD) simulations and analyze the piezoelectric and mechanical properties of a ZnO nanowire (NW) under mechanical bending in a sliding-bending piezoelectric nanogenerator. The computational model contains a vertically aligned ZnO NW along the [0001] direction and a Pt (111) metal tip. MD simulations are performed to mimic the interfacial sliding dynamics of an atomic force microscope (AFM) metal tip sliding over a ZnO NW. Ionic charges for Zn and O in the ZnO NW are used to calculate the piezoelectric potential distributions in a grid-point matrix. Simulation results reveal the very detailed distributions of the piezoelectric potential within the ZnO NW, which are different from the continuum field theory predictions. The very similar variations of the lateral friction and contact forces versus the sliding distance of the AFM metal tip over the ZnO NW during repeated forward-backward sliding suggest that the metal/ZnO contact is robust. Moreover, the substantial contact area at the metal/ZnO interface suggests that a Schottky contact should be established at the interface, which needs further investigations.

Authors:
ORCiD logo; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1543575
Resource Type:
Journal Article
Journal Name:
Nano Energy
Additional Journal Information:
Journal Volume: 50; Journal Issue: C; Journal ID: ISSN 2211-2855
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Science & Technology - Other Topics; Materials Science; Physics

Citation Formats

Tan, Dan, Xiang, Yuan, Leng, Yonggang, and Leng, Yongsheng. On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator. United States: N. p., 2018. Web. doi:10.1016/j.nanoen.2018.05.055.
Tan, Dan, Xiang, Yuan, Leng, Yonggang, & Leng, Yongsheng. On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator. United States. https://doi.org/10.1016/j.nanoen.2018.05.055
Tan, Dan, Xiang, Yuan, Leng, Yonggang, and Leng, Yongsheng. 2018. "On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator". United States. https://doi.org/10.1016/j.nanoen.2018.05.055.
@article{osti_1543575,
title = {On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator},
author = {Tan, Dan and Xiang, Yuan and Leng, Yonggang and Leng, Yongsheng},
abstractNote = {We carry out molecular dynamics (MD) simulations and analyze the piezoelectric and mechanical properties of a ZnO nanowire (NW) under mechanical bending in a sliding-bending piezoelectric nanogenerator. The computational model contains a vertically aligned ZnO NW along the [0001] direction and a Pt (111) metal tip. MD simulations are performed to mimic the interfacial sliding dynamics of an atomic force microscope (AFM) metal tip sliding over a ZnO NW. Ionic charges for Zn and O in the ZnO NW are used to calculate the piezoelectric potential distributions in a grid-point matrix. Simulation results reveal the very detailed distributions of the piezoelectric potential within the ZnO NW, which are different from the continuum field theory predictions. The very similar variations of the lateral friction and contact forces versus the sliding distance of the AFM metal tip over the ZnO NW during repeated forward-backward sliding suggest that the metal/ZnO contact is robust. Moreover, the substantial contact area at the metal/ZnO interface suggests that a Schottky contact should be established at the interface, which needs further investigations.},
doi = {10.1016/j.nanoen.2018.05.055},
url = {https://www.osti.gov/biblio/1543575}, journal = {Nano Energy},
issn = {2211-2855},
number = C,
volume = 50,
place = {United States},
year = {Wed Aug 01 00:00:00 EDT 2018},
month = {Wed Aug 01 00:00:00 EDT 2018}
}