Size-dependent piezoelectricity in zinc oxide nanofilms from first-principles calculations

2007 ◽  
Vol 90 (3) ◽  
pp. 033108 ◽  
Author(s):  
Chun Li ◽  
Wanlin Guo ◽  
Yong Kong ◽  
Huajian Gao
Keyword(s):  
Zinc Oxide ◽  
First Principles ◽  
First Principles Calculations ◽  
Size Dependent

Size-dependent strain in fivefold twins of gold

2021 ◽  
Vol 77 (1) ◽  
pp. 93-98
Author(s):  
Hao Wu ◽  
Rong Yu ◽  
Jing Zhu ◽  
Wei Chen ◽  
Yadong Li ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
Geometrical Constraint ◽  
Size Dependent ◽  
Transmission Electron ◽  
Dependent Strain ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Aberration Corrected

Multiple twinned structures are common in low-dimensional materials. They are intrinsically strained due to the geometrical constraint imposed by the non-crystallographic fivefold symmetry. In this study, the strain distributions in sub-10 nm fivefold twins of gold have been analyzed by combining aberration-corrected transmission electron microscopy and first-principles calculations. Bending of atomic planes has been measured by both experiments and calculations, and its contribution to the filling of the angular gap was shown to be size-dependent.

Understanding the adsorption behavior of surface active molecules on ZnO nanostructures by experimental and first-principles calculations

2015 ◽  
Vol 17 (45) ◽  
pp. 30450-30460 ◽  
Author(s):  
Baljinder Singh ◽  
Satvinder Singh ◽  
Janpreet Singh ◽  
G. S. S. Saini ◽  
D. S. Mehta ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Sodium Dodecyl Sulphate ◽  
First Principles ◽  
Chemical Method ◽  
Sodium Dodecyl ◽  
Tween 80 ◽  
Zno Nanostructures ◽  
First Principles Calculations ◽  
Surface Active ◽  
Triton X

Zinc oxide (ZnO) nanostructures with different morphologies are prepared in the presence of surface active molecules such as sodium dodecyl sulphate (SDS), Tween 80 and Triton X-100 by a chemical method.

Interaction of Pyrene Ligands with Neat and Defective Two Dimensional ZnO: A First Principles Study

MRS Advances ◽  
2017 ◽  
Vol 2 (49) ◽  
pp. 2799-2805
Author(s):  
Velappa Jayaraman Surya ◽  
Yuvaraj Sivalingam ◽  
Velappa Jayaraman Sowmya ◽  
Palani Elumalai ◽  
Gabriele Magna ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Band Gap ◽  
Research Group ◽  
First Principles ◽  
2D Materials ◽  
Zno Nanorods ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Comb Structure ◽  
Finite Band

ABSTRACTMany heterogeneous and flat two dimensional (2D) materials with finite band gap have been researched for its suitability in exotic applications. For instance, zinc oxide (ZnO) with honey comb structure has optimum band gap that makes it eligible for opto-electronic applications. Recently, our research group have found that pyrene based tetratopic ligands (PTL) are suitable for functionalizing ZnO nanorods. In this study, neat and defective 2D ZnO layer is functionalized with different pyrene based ligands with various functional groups. First principles calculations are done and the degree of affinity of pyrene ligands towards neat and defective ZnO sheets is compared.

First-principles calculations on magnetism of transition metal doped zinc oxide

2004 ◽  
Vol 272-276 ◽  
pp. E1563-E1564 ◽  
Author(s):  
Sun Young Yun ◽  
Gi-Beom Cha ◽  
Youngsoo Kwon ◽  
Sunglae Cho ◽  
Soon C. Hong
Keyword(s):  
Zinc Oxide ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Doped

scholarly journals Hole-Phonon Relaxation and Photocatalytic Properties of Titanium Dioxide and Zinc Oxide: First-Principles Approach

2014 ◽  
Vol 2014 ◽  
pp. 1-12 ◽  
Author(s):  
V. P. Zhukov ◽  
V. G. Tyuterev ◽  
E. V. Chulkov ◽  
P. M. Echenique
Keyword(s):  
Zinc Oxide ◽  
Titanium Dioxide ◽  
Distribution Function ◽  
Photocatalytic Activity ◽  
Valence Band ◽  
First Principles ◽  
Spectral Dependence ◽  
First Principles Calculations ◽  
Oxidative Reactions ◽  
Analogous Data

First-principles calculations for the temporal characteristics of hole-phonon relaxation in the valence band of titanium dioxide and zinc oxide have been performed. A first-principles method for the calculations of the quasistationary distribution function of holes has been developed. The results show that the quasistationary distribution of the holes in TiO2extends to an energy level approximately 1 eV below the top of the valence band. This conclusion in turn helps to elucidate the origin of the spectral dependence of the photocatalytic activity of TiO2. Analysis of the analogous data for ZnO shows that in this material spectral dependence of photocatalytic activity in the oxidative reactions is unlikely.

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