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(Download PDF) Synthesis Modelling and Characterization of 2D Materials and Their Heterostructures Micro and Nano Technologies 1St Edition Eui Hyeok Yang Editor Online Ebook All Chapter PDF
(Download PDF) Synthesis Modelling and Characterization of 2D Materials and Their Heterostructures Micro and Nano Technologies 1St Edition Eui Hyeok Yang Editor Online Ebook All Chapter PDF
(Download PDF) Synthesis Modelling and Characterization of 2D Materials and Their Heterostructures Micro and Nano Technologies 1St Edition Eui Hyeok Yang Editor Online Ebook All Chapter PDF
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Synthesis, Modeling, and
Characterization of 2D
Materials, and Their
Heterostructures
Synthesis, Modeling, and
Characterization of 2D
Materials, and Their
Heterostructures
Editor-in-Chief
Eui-Hyeok Yang
Edited by
Dibakar Datta
Junjun Ding
Grzegorz Hader
Elsevier
Radarweg 29, PO Box 211, 1000 AE Amsterdam, Netherlands
The Boulevard, Langford Lane, Kidlington, Oxford OX5 1GB, United Kingdom
50 Hampshire Street, 5th Floor, Cambridge, MA 02139, United States
Copyright © 2020 Elsevier Inc. All rights reserved.
No part of this publication may be reproduced or transmitted in any form or by any means, electronic or
mechanical, including photocopying, recording, or any information storage and retrieval system, without
permission in writing from the publisher. Details on how to seek permission, further information about the
Publisher’s permissions policies and our arrangements with organizations such as the Copyright Clearance Center
and the Copyright Licensing Agency, can be found at our website: www.elsevier.com/permissions.
This book and the individual contributions contained in it are protected under copyright by the Publisher (other
than as may be noted herein).
Notices
Knowledge and best practice in this field are constantly changing. As new research and experience broaden our
understanding, changes in research methods, professional practices, or medical treatment may become necessary.
Practitioners and researchers must always rely on their own experience and knowledge in evaluating and using any
information, methods, compounds, or experiments described herein. In using such information or methods they
should be mindful of their own safety and the safety of others, including parties for whom they have a professional
responsibility.
To the fullest extent of the law, neither the Publisher nor the authors, contributors, or editors, assume any liability
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from any use or operation of any methods, products, instructions, or ideas contained in the material herein.
British Library Cataloguing-in-Publication Data
A catalogue record for this book is available from the British Library
Library of Congress Cataloging-in-Publication Data
A catalog record for this book is available from the Library of Congress
ISBN: 978-0-12-818475-2
2.1 Introduction 9
2.2 Current state of research 10
2.3 Molecular dynamics simulations of two-dimensional
materials 12
2.4 Fracture characteristics of two-dimensional materials 14
2.5 Future directions 25
Acknowledgments 28
References 28
v
vi Contents
4.1 Introduction 57
4.2 Photophysics of excitons and other excitonic complexes 58
4.3 Quantum emitters in semiconducting transition metal
dichalcogenides 67
References 70
Index 469
List of contributors
Swastik Basu Rensselaer Polytechnic Institute (RPI), Troy, NY, United States
Junjun Ding Kazuo Inamori School of Engineering, New York State College of
Ceramics, Alfred University, Alfred, NY, United States
xiii
xiv LIST OF CONTRIBUTORS
Yuqi Gao Kazuo Inamori School of Engineering, New York State College of
Ceramics, Alfred University, Alfred, NY, United States
Xin Zhao BTR New Material Group Co., Ltd., Shenzhen, P.R. China
Chapter 2 • Mechanical properties of two-dimensional materials 15
where tf is the time taken to fracture and τ(T,t) is the time and temperature-dependent dura-
bility function, which is generally obtained from experiments [62]. However, in the absence
of experimental data on the durability of carboncarbon bonds in graphene, the Arrhenius
equation is a good approximation for the durability function [58].
The Arrhenius equation [63] expresses the temperature-dependent rate of a chemical reac-
tion (k) as k 5 A 3 exp[ΔE/(kBT)], where A is a constant that depends on the type of chemical
bonding, ΔE is the activation energy barrier, and kB is the Boltzmann constant. When a mechan-
ical force F is applied to a molecule, the activation energy barrier is reduced by an amount of
FΔx, where Δx is the change in the atomic coordinates due to F [64]. A durability function for
carboncarbon bonds in graphene can then be defined in the form of Arrhenius equation as:
τ0 U0 2 vγσðt Þ
τ ðT; t Þ 5 exp ; (2.4)
n βkB T
where τ 0 is the vibration period of the atoms, n is the number of bonds in the sheet, U0 is the
interatomic bond dissociation energy (4.93 eV for a carboncarbon bond [65]), v is the repre-
sentative volume of a carbon atom in graphene, which is approximately 8.6 Å3, and γ is a
directional constant that takes into account the different bond orientation along different chiral
directions. According to Ref. [38], the strength (S) along a chiral direction, at an angle θ mea-
sured from the armchair direction, can be approximated as Sθ 5 Sac /cos θ, where Sac is the
16 Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures
strength along the armchair direction. The chiral angle between armchair and zigzag directions
is π/6. According to the proposed strength relation in Ref. [38], the strength ratio of pristine
graphene along the zigzag and armchair directions can be obtained as Sac/Szz 5 cos(π/6) 5
0.87. An independent MD simulations have revealed that the ratio Sac/Szz is 0.85 [60].
Therefore the chirality-dependent strength can be introduced into the proposed atomistic
model by setting γ 5 cosθ.
The stress at time t, σ(t), is expressed in terms of the strain rate ðε_ Þ as follows:
where a and b are the second- and the third-order elastic moduli, respectively. The values of
a and b were obtained from regression analysis of the stressstrain curves given by MD
simulations at 300K. The regression analysis determined a and b to be 1.11 and 23.20 TPa
for armchair graphene.
The constant β describes the reduction of activation energy barrier due to the presence of
hydrogen adatoms, which is defined in terms of adatom concentration (α) as being:
1; α50
β5 : (2.6)
0:023α 1 1:11; α . 0
The governing equation of the system can be obtained by substituting Eq. (2.4) into
Eq. (2.3), which yields:
ð tF
γσðt Þ 2 U0 τ0
exp dt 5 : (2.7)
0 βkB T n
Then Eq. (2.7) is solved for the time taken to fracture (tF), and the solution can be
expressed as:
nqffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi o
erf 21 2 b=π ð2λτ 0 ε_ Þ=n exp λ2 U0 =γ 1 a2 =4b 2 erf ðχÞ 1 χ
tF 5 pffiffiffiffiffiffiffiffiffi ; (2.8)
2 bλ_ε
pffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi pffiffiffiffiffiffiffiffiffiffiffi
where erf is the error function [66], with λ 5 γ=βkB T and χ 5 λa= 2 4b. Once tF is
obtained from Eq. (2.8), the fracture strength, σ(tF), can be obtained from Eq. (2.5).
Fig. 24A and B compares the fracture strength given by the analytical model with MD
simulations of armchair and zigzag graphene at various adatom concentrations and tempera-
tures. The figure shows that the results obtained from the analytical model agree quite well
with the MD simulation predictions.
After the analytical model has been verified by MD simulations, the model can be used to
predict the strength of hydrogen functionalized graphene under various temperatures, strain
rates, and chirality. Fig. 25A shows that highly functionalized graphene completely loses the
strength when it is subjected to higher temperatures. This strength loss could be an indication of
sublimation of graphene. A Monte Carlo simulation study [67] has revealed that the melting
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*****
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