| Record |
| Author |
Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
| Title |
First-principles study of strained 2D MoS2 |
Type |
A1 Journal article |
Year  |
2014 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
| Volume |
56 |
Issue |
|
Pages |
416-421 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS2) subjected to strain have been investigated using first-principles calculations based on density functional theory. We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies. Both for tensile and compressive biaxial strains, the shrinking of the energy band-gap of MoS2 with increasing level of applied strain is observed and a transition limit of the system from semiconducting to metallic is predicted to occur for strains in the range of 8-10%. We also found a progressive downshift (upshift) of both the E-2g(1) and A(1g) Raman active modes with increasing level of applied tensile (compressive) strain. Interestingly, significant changes in the curvature of the conduction and valence band near their extrema upon the application of strain are also predicted, with correlated variations of the electron and hole effective masses. These changes present interesting possibilities for engineering the electronic properties of 2D structures of MoS2. (C) 2012 Elsevier B.V. All rights reserved. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
| Language |
|
Wos |
000330815800070 |
Publication Date |
2012-08-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1386-9477; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.221 |
Times cited |
72 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.221; 2014 IF: 2.000 |
| Call Number |
UA @ lucian @ c:irua:115761 |
Serial |
1220 |
| Permanent link to this record |
