Daniel Kaplan

Bandgap tuning of mono- and bilayer graphene doped with group IV elements

We report density functional theory band structure calculations of graphene doped with group IV elements. A bandgap as high as 2.13 eV is calculated for a single layer of graphene doped with Si while Ge and Sn doping reduce this bandgap for equal doping concentrations. Bilayers of doped graphene are also studied and it is found that the bandgap of these materials is less than that of the single layer counterparts. Finally, a transverse electric field is applied to the doped bilayers and it is found that the bandgap is inversely proportional to the electric field strength in contrast to what has been observed in the case of pristine bilayers. Carrier effective masses were calculated and in general the effective masses of electrons and holes are found to be similar.

Excitation intensity dependence of photoluminescence from monolayers of MoS2 and WS2/MoS2 heterostructures

A detailed study of the excitation dependence of the photoluminescence (PL) from monolayers of MoS2 and WS2/MoS2 heterostructures grown by chemical vapor deposition on Si substrates has revealed that the luminescence from band edge excitons from MoS2 monolayers shows a linear dependence on excitation intensity for both above band gap and resonant excitation conditions. In particular, a band separated by ~55 meV from the A exciton, referred to as the C band, shows the same linear dependence on excitation intensity as the band edge excitons. A band similar to the C band has been previously ascribed to a trion, a charged, three-particle exciton. However, in our study the C band does not show the 3/2 power dependence on excitation intensity as would be expected for a three-particle exciton. Further, the PL from the MoS2 monolayer in a bilayer WS2/MoS2 heterostructure, under resonant excitation conditions where only the MoS2 absorbs the laser energy, also revealed a linear dependence on excitation intensity for the C band, confirming that its origin is not due to a trion but instead a bound exciton, presumably of an unintentional impurity or a native point defect such as a sulfur vacancy. The PL from the WS2/MoS2 heterostructure, under resonant excitation conditions also showed additional features which are suggested to arise from the interface states at the heteroboundary. Further studies are required to clearly identify the origin of these features.

Excitation intensity dependent photoluminescence of annealed two-dimensional MoS2 grown by chemical vapor deposition

Here, we present detailed results of Raman and photoluminescence (PL) characterization of monolayers of MoS2 grown by chemical vapor deposition (CVD) on SiO2/Si substrates after thermal annealing at 150 °C, 200 °C, and 250 °C in an argon atmosphere. In comparison to the as-grown monolayers, annealing in the temperature range of 150–250 °C brings about significant changes in the band edge luminescence. It is observed that annealing at 150 °C gives rise to a 100-fold increase in the PL intensity and produces a strong band at 1.852 eV attributed to a free-to-bound transition that dominates over the band edge excitonic luminescence. This band disappears for the higher annealing temperatures. The improvement in PL after the 200 °C anneal is reduced in comparison to that obtained after the 150 °C anneal; this is suggested to arise from a decrease in the non-radiative lifetime caused by the creation of sulfur di-vacancies. Annealing at 250 °C degrades the PL in comparison to the as-grown sample because of the on...

Electrically dependent bandgaps in graphene on hexagonal boron nitride

We present first-principles calculations on the bandgap of graphene on a layer of hexagonal boron nitride in three different stacking configurations. Relative stability of the configurations is identified and bandgap tunability is demonstrated through the application of an external, perpendicularly applied electric field. We carefully examine the bandgaps sensitivity to both magnitude of the applied field as well as separation between the graphene and hexagonal boron nitride layers. Features of the band structure are examined and configuration-dependent relationships between the field and bandgap are revealed and elucidated through the atom-projected density of states. These findings suggest the potential for opening and modulating a bandgap in graphene as high as several hundred meV.

Structural, optical and compositional stability of MoS2 multi-layer flakes under high dose electron beam irradiation

MoS2 multi-layer flakes, exfoliated from geological molybdenite, have been exposed to high dose electron irradiation showing clear evidence of crystal lattice and stoichiometry modifications. A massive surface sulfur depletion is induced together with the consequent formation of molybdenum nanoislands. It is found that a nanometric amorphous carbon layer, unwillingly deposited during the transmission electron microscope experiments, prevents the formation of the nanoislands. In the absence of the carbon layer, the formation of molybdenum grains proceeds both on the top and bottom surfaces of the flake. If carbon is present on both the surfaces then the formation of Mo grains is completely prevented.

Asymmetric modulation of band structures of graphene fluoride by electric field: A DFT study

We have studied the influence of an external electric field on the band structures of graphene fluoride in C4F stoichiometry using Density Functional Theory (DFT). The electric field was applied in two different directions, field pointing towards the fluorine layer and in opposite direction pointing towards the graphene layer, normal to the plane of the bilayers. Calculations reveal that the band gaps are tunable with electric field and are modulated based on the direction of the field. The gap increases by 35 meV in one direction and decreases by 35 meV in the opposite direction at a maximum applied field of 3.3 V/nm.