Band gap engineering of MoS2_2 upon compression

Molybdenum disulfide (MoS$_2$) is a promising candidate for 2D nanoelectronic devices, that shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS$_2$ 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. $\pm 0.15$). 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 MoS$_2$, show semi-conductor to metal transition upon compressive strain without bucking

Edge Configurational Effect on Band Gaps in Graphene Nanoribbons

In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed on oxygen passivated GNRs supercells of customized edge configurations without disturbing the inherent sp2 hybridization of carbon atoms. Direct band gaps are observed for both zigzag and armchair GNRs, consistent with the experimental reports. In addition, band gap values of GNRs scattered about an average value curve for a given crystallographic orientation are correlated with their width on basis of the edge configurations elucidates the band gaps in fabricated GNRs. We conclude that edge configurations of GNRs significantly contribute to band gap formation in addition to its width for a given crystallographic orientation, and would play a crucial role in band gap engineering of GNRs for future research works on fabrication of nanoelectronic devices.Comment: 5 pages, 6 figure

Peierls-type Instability and Tunable Band Gap in Functionalized Graphene

Functionalizing graphene was recently shown to have a dramatic effect on the electronic properties of this material. Here we investigate spatial ordering of adatoms driven by the RKKY-type interactions. In the ordered state, which arises via a Peierls-instability-type mechanism, the adatoms reside mainly on one of the two graphene sublattices. Bragg scattering of electron waves induced by sublattice symmetry breaking results in a band gap opening, whereby Dirac fermions acquire a finite mass. The band gap is found to be immune to the adatoms' positional disorder, with only an exponentially small number of localized states residing in the gap. The gapped state is stabilized in a wide range of electron doping. Our findings show that controlled adsorption of adatoms or molecules provides a route to engineering a tunable band gap in graphene.Comment: 6 pgs, 3 fg