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Título

Band gap engineering of MoS2 upon compression

AutorLópez-Suárez, Miquel; Neri, Igor; Rurali, Riccardo
Palabras claveBand gap
Buckling
Monolayers
Transition metals
Semiconductors
Fecha de publicación28-abr-2016
EditorAmerican Institute of Physics
CitaciónJournal of Applied Physics 119(16): 165105 (2016)
ResumenMolybdenum disulfide (MoS2) is a promising candidate for 2D nanoelectronic devices, which shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS2 upon both compressive and tensile strains with first-principles density-functional calculations for different number of layers. The results show that the band-gap can be engineered for experimentally attainable strains (i.e., ±0.15). However, compressive strain can result in bucking that can prevent the use of large compressive strain. We then studied the stability of the compression, calculating the critical strain that results in the on-set of buckling for free-standing nanoribbons of different lengths. The results demonstrate that short structures, or few-layer MoS2, show semi-conductor to metal transition upon compressive strain without bucking.
Versión del editorhttp://dx.doi.org/10.1063/1.4948376
URIhttp://hdl.handle.net/10261/135081
DOI10.1063/1.4948376
ISSN0021-8979
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