Computational analysis of the contributions to the piezoelectric coefficient (formula presented) in ZnO nanowires: first-principles calculations

Seong Min Kim; Tae Yun Kim; Jung Hoon Lee; Sang Woo Kim; Jea Wook Ha; Jin Beak Kim

doi:10.1007/s10825-014-0620-x

Computational analysis of the contributions to the piezoelectric coefficient (formula presented) in ZnO nanowires: first-principles calculations

Seong Min Kim, Tae Yun Kim, Jung Hoon Lee, Sang Woo Kim, Jea Wook Ha, Jin Beak Kim

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

We investigated the piezoelectric coefficient, (formula presented), of ZnO nanowires, subdividing it into an ionic term, (formula presented), and an electronic term, (formula presented), and calculated the effects of different diameters on its value using ab initio density functional theory calculations. The (formula presented) term was found to be dominant, with the innermost (outermost) atoms in the nanowires making the largest (smallest) contribution to the term. Moreover, the density of states (DOS) and projected DOS data revealed that the DOS tends to increase at the valence band maximum in the case of the outermost atoms, where the O (formula presented) orbital peaks increase in magnitude, resulting in hybridization and a decrease in bond length.

Original language	English
Pages (from-to)	983-988
Number of pages	6
Journal	Journal of Computational Electronics
Volume	13
Issue number	4
DOIs	https://doi.org/10.1007/s10825-014-0620-x
Publication status	Published - 2014 Dec 1

Bibliographical note

Funding Information:
Acknowledgments This work was supported by the Computational Energy Harvesting (CEH) project at the Samsung Advanced Institute of Technology.

Publisher Copyright:
© 2014, Springer Science+Business Media New York.

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Modelling and Simulation
Electrical and Electronic Engineering

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10.1007/s10825-014-0620-x

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title = "Computational analysis of the contributions to the piezoelectric coefficient (formula presented) in ZnO nanowires: first-principles calculations",

abstract = "We investigated the piezoelectric coefficient, (formula presented), of ZnO nanowires, subdividing it into an ionic term, (formula presented), and an electronic term, (formula presented), and calculated the effects of different diameters on its value using ab initio density functional theory calculations. The (formula presented) term was found to be dominant, with the innermost (outermost) atoms in the nanowires making the largest (smallest) contribution to the term. Moreover, the density of states (DOS) and projected DOS data revealed that the DOS tends to increase at the valence band maximum in the case of the outermost atoms, where the O (formula presented) orbital peaks increase in magnitude, resulting in hybridization and a decrease in bond length.",

author = "Kim, {Seong Min} and Kim, {Tae Yun} and Lee, {Jung Hoon} and Kim, {Sang Woo} and Ha, {Jea Wook} and Kim, {Jin Beak}",

note = "Funding Information: Acknowledgments This work was supported by the Computational Energy Harvesting (CEH) project at the Samsung Advanced Institute of Technology. Publisher Copyright: {\textcopyright} 2014, Springer Science+Business Media New York.",

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AU - Kim, Seong Min

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AU - Lee, Jung Hoon

AU - Kim, Sang Woo

AU - Ha, Jea Wook

AU - Kim, Jin Beak

N1 - Funding Information: Acknowledgments This work was supported by the Computational Energy Harvesting (CEH) project at the Samsung Advanced Institute of Technology. Publisher Copyright: © 2014, Springer Science+Business Media New York.

PY - 2014/12/1

Y1 - 2014/12/1

N2 - We investigated the piezoelectric coefficient, (formula presented), of ZnO nanowires, subdividing it into an ionic term, (formula presented), and an electronic term, (formula presented), and calculated the effects of different diameters on its value using ab initio density functional theory calculations. The (formula presented) term was found to be dominant, with the innermost (outermost) atoms in the nanowires making the largest (smallest) contribution to the term. Moreover, the density of states (DOS) and projected DOS data revealed that the DOS tends to increase at the valence band maximum in the case of the outermost atoms, where the O (formula presented) orbital peaks increase in magnitude, resulting in hybridization and a decrease in bond length.

AB - We investigated the piezoelectric coefficient, (formula presented), of ZnO nanowires, subdividing it into an ionic term, (formula presented), and an electronic term, (formula presented), and calculated the effects of different diameters on its value using ab initio density functional theory calculations. The (formula presented) term was found to be dominant, with the innermost (outermost) atoms in the nanowires making the largest (smallest) contribution to the term. Moreover, the density of states (DOS) and projected DOS data revealed that the DOS tends to increase at the valence band maximum in the case of the outermost atoms, where the O (formula presented) orbital peaks increase in magnitude, resulting in hybridization and a decrease in bond length.

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Computational analysis of the contributions to the piezoelectric coefficient (formula presented) in ZnO nanowires: first-principles calculations

Abstract

Bibliographical note

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