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First-Principles Study of the Optical Properties of ZnO Single-Wall Nanotubes†
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Abstract
We report simulations of the electronic structures and optical properties of ZnO single-wall nanotubes (SWNTs) within a first-principles, local-density functional approach adapted for helical symmetry. Recent theoretical reports have addressed the possibility of ZnO existing in flat graphitic-like sheets as well as a single-wall nanotubular structures analogous to carbon nanotubes. We present results for a range of different ZnO SWNTs, both chiral and achiral, with radii ranging from approximately 2.10 to 5.02 Å. Optical cross-sections for these nanostructures were estimated on the basis of the first-principles electronic structure results. The optical absorption spectra exhibited a first optical absorption peak associated with a direct transition that remained relatively stationary as nanotube radius varied but with a second direct optical peak blue-shifting with decreasing nanotube radius.
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This article has been cited by 5 ACS Journal articles (5 most recent appear below).
Electrical Transport Study of Single-Walled ZnO Nanotubes: A First-Principles Study of the Length Dependence
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Density Functional Theory Simulations of Structures and Properties for Ag-Doped ZnO Nanotubes
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Guoliang Chai, Chensheng Lin, Jinyun Wang, Minyi Zhang, Jing Wei, and Wendan ChengThe Journal of Physical Chemistry C2011 115 (7), 2907-2913Incorporating silver in ZnO has attracted a lot of interest in recent years to fabricate p-type ZnO, as the naturally occurring ZnO is n-type material due to its native defects such as zinc interstitials and oxygen vacancies. In this work, the structural, ...
Local-Strain-Induced Charge Carrier Separation and Electronic Structure Modulation in Zigzag ZnO Nanotubes: Role of Built-In Polarization Electric Field
Liangzhi Kou, Yi Zhang, Chun Li, Wanlin Guo, and Changfeng ChenThe Journal of Physical Chemistry C2011 115 (5), 2381-2385Local-Strain-Induced Charge Carrier Separation and Electronic Structure Modulation in Zigzag ZnO Nanotubes: Role of Built-In Polarization Electric Field
Liangzhi Kou, Yi Zhang, Chun Li, Wanlin Guo, and Changfeng ChenThe Journal of Physical Chemistry C2011 115 (5), 2381-2385By use of first-principles calculations, we examine the effects of uniaxial strain and radial deformation on electronic properties of zigzag ZnO nanotubes. Our results show that local strain or deformation can cause significant reduction of the band gap ...
A DFT Study of the Adhesion of Pd Clusters on ZnO SWNTs and Adsorption of Gas Molecules on Pd/ZnO SWNTs
Yan Su, Qiang-qiang Meng and Jian-guo WangThe Journal of Physical Chemistry C2009 113 (51), 21338-21341A DFT Study of the Adhesion of Pd Clusters on ZnO SWNTs and Adsorption of Gas Molecules on Pd/ZnO SWNTs
Yan Su, Qiang-qiang Meng and Jian-guo WangThe Journal of Physical Chemistry C2009 113 (51), 21338-21341We investigated the adhesion of Pd nanoclusters on ZnO SWNTs and adsorption of probe gas molecules (O2, H2, and CO) on the outside or inside wall of ZnO and Pd1/ZnO SWNTs by means of density functional theory calculations in this study. Our study shows ...
Size- and Surface-dependent Stability, Electronic Properties, and Potential as Chemical Sensors: Computational Studies on One-dimensional ZnO Nanostructures
Zhen Zhou, Yafei Li, Lu Liu, Yongsheng Chen, S. B. Zhang and Zhongfang ChenThe Journal of Physical Chemistry C2008 112 (36), 13926-13931Size- and Surface-dependent Stability, Electronic Properties, and Potential as Chemical Sensors: Computational Studies on One-dimensional ZnO Nanostructures
Zhen Zhou, Yafei Li, Lu Liu, Yongsheng Chen, S. B. Zhang and Zhongfang ChenThe Journal of Physical Chemistry C2008 112 (36), 13926-13931The structures and electronic properties of zinc oxide (ZnO) one-dimensional (1D) nanostructures, including nanowires with hexagonal or triangular cross sections, faceted nanotubes, and conventional single-walled nanotubes, were investigated using density ...
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History
- Published In Issue December 06, 2007
- Received February 15, 2007
Revised April 25, 2007
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