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Gong Chen, Pan-Shuo Wang. Effect of Passivation on Piezoelectricity of ZnO Nanowire[J]. Chinese Journal of Chemical Physics .
Citation: Gong Chen, Pan-Shuo Wang. Effect of Passivation on Piezoelectricity of ZnO Nanowire[J]. Chinese Journal of Chemical Physics .

Effect of Passivation on Piezoelectricity of ZnO Nanowire

  • Accepted Date: 2020-07-02
  • Surface passivation is one valuable approach to tune the properties of nanomaterials. The piezo- electric properties of hexagonal [001] ZnO nanowires with four kinds of surface passivations were investigated using the rst-principles calculations. It is found that in the 50% H(O), 50% Cl(Zn); 50% H(O), 50% F(Zn) passivations, the volume and surface e ects both enhance the piezoelectric coecient. This di ers from the unpassivated cases where the surface e ect was the sole source of piezoelectric enhancement. In the 100% H; 100% Cl passivations, the piezoelectric enhancement is not possible since the surface e ect is screened by surface charge with weak polarization. The study reveals that the competition between the volume e ect and surface e ect in uences the iden- ti cation of the diameter-dependence phenomenon of piezoelectric coecients for ZnO nanowires in experiments. Moreover, the results suggest that one e ective means of improving piezoelectricity of ZnO nanowires is shrinking axial lattice or increasing surface polarization through passivation.
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通讯作者: 陈斌, bchen63@163.com
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Effect of Passivation on Piezoelectricity of ZnO Nanowire

Abstract: Surface passivation is one valuable approach to tune the properties of nanomaterials. The piezo- electric properties of hexagonal [001] ZnO nanowires with four kinds of surface passivations were investigated using the rst-principles calculations. It is found that in the 50% H(O), 50% Cl(Zn); 50% H(O), 50% F(Zn) passivations, the volume and surface e ects both enhance the piezoelectric coecient. This di ers from the unpassivated cases where the surface e ect was the sole source of piezoelectric enhancement. In the 100% H; 100% Cl passivations, the piezoelectric enhancement is not possible since the surface e ect is screened by surface charge with weak polarization. The study reveals that the competition between the volume e ect and surface e ect in uences the iden- ti cation of the diameter-dependence phenomenon of piezoelectric coecients for ZnO nanowires in experiments. Moreover, the results suggest that one e ective means of improving piezoelectricity of ZnO nanowires is shrinking axial lattice or increasing surface polarization through passivation.

Gong Chen, Pan-Shuo Wang. Effect of Passivation on Piezoelectricity of ZnO Nanowire[J]. Chinese Journal of Chemical Physics .
Citation: Gong Chen, Pan-Shuo Wang. Effect of Passivation on Piezoelectricity of ZnO Nanowire[J]. Chinese Journal of Chemical Physics .

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