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Atomic-scale origin of piezoelectricity in wurtzite ZnO

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Title
Atomic-scale origin of piezoelectricity in wurtzite ZnO
Author(s)
Jung-Hoon Lee; Woo-Jin Lee; Sung-Hoon Lee; Seong Min Kim; Sungjin Kim; Hyun Myung Jang
Publication Date
2015-03
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.17, no.12, pp.7857 - 7863
Publisher
ROYAL SOC CHEMISTRY
Abstract
ZnO has been extensively studied by virtue of its remarkably high piezoelectric responses, especially in nanowire forms. Currently, the high piezoelectricity of wurtzite ZnO is understood in terms of the covalent-bonding interaction between Zn 3d and O 2p orbitals. However, the Zn 3d orbitals are not capable of forming hybridized orbitals with the O 2pz orbitals since the Zn ion is characterized by fully filled non-interacting 3d orbitals. To resolve this puzzling problem, we have investigated the atomic-scale origin of piezoelectricity by exploiting density-functional theory calculations. On the basis of the computed orbital-resolved density of states and the band structure over the Γ-M first Brillouin zone, we propose an intriguing bonding mechanism that accounts for the observed high piezoelectricity-intra-atomic 3dz2-4pz orbital self-mixing of Zn, followed by asymmetric hybridization between the Zn 3dz2-4pz self-mixed orbital and the O 2pz orbital along the polar c-axis of the wurtzite ZnO. This journal is © the Owner Societies
URI
https://pr.ibs.re.kr/handle/8788114/1691
ISSN
1463-9076
Appears in Collections:
Center for Artificial Low Dimensional Electronic Systems(원자제어 저차원 전자계 연구단) > Journal Papers (저널논문)
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