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Tailoring the structural and electronic properties of a graphene-like ZnS monolayer using biaxial strain

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Title Tailoring the structural and electronic properties of a graphene-like ZnS monolayer using biaxial strain
 
Creator BEHERA, H
MUKHOPADHYAY, G
 
Subject 2D nanocrystals
ZnS monolayer
electronic structure
biaxial strain
first-principle calculation
FP-(L)APW PLUS LO
NANOSTRUCTURES
BN
 
Description Our first-principles full-potential density functional theory calculations show that a ZnS monolayer (ML-ZnS), which is predicted to adopt a graphene-like planar honeycomb structure with a direct band gap, undergoes strain-induced modifications in its structure and band gap when subjected to in-plane homogeneous biaxial strain (delta). ML-ZnS gets buckled for compressive strain greater than 0.92%; the buckling parameter Delta (= 0.00 angstrom for planar ML-ZnS) linearly increases with increasing compressive strain (Delta = 0.435 angstrom at delta = -5.25%). A tensile strain of 2.91% turns the direct ML-ZnS band gap into indirect. Within our considered strain values of vertical bar delta vertical bar < 6%, the band gap shows linearly decreasing (non-linearly increasing as well as decreasing) variation with tensile (compressive) strain. These predictions (based on our calculations with two atoms per unit cell) may be exploited in future for potential applications in strain sensors and other nano-devices such as nano-electromechanical systems and nano-optomechanical systems.
 
Publisher IOP PUBLISHING LTD
 
Date 2014-12-28T11:29:25Z
2014-12-28T11:29:25Z
2014
 
Type Article
 
Identifier JOURNAL OF PHYSICS D-APPLIED PHYSICS, 47(7)
0022-3727
1361-6463
http://dx.doi.org/10.1088/0022-3727/47/7/075302
http://dspace.library.iitb.ac.in/jspui/handle/100/16361
 
Language English