Huy-Viet Nguyen

Advanced capabilities for materials modelling with Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Disorder effects on electronic bandgap and transport in graphene-nanomesh-based structures

Using atomistic quantum simulation based on a tight binding model, we investigate the formation of electronic bandgap Eg of graphene nanomesh (GNM) lattices and the transport characteristics of GNM-based electronic devices (single potential barrier structure and p-n junction) including the atomic edge disorder of holes. We find that the sensitivity of Eg to the lattice symmetry (i.e., the lattice orientation and the hole shape) is significantly suppressed in the presence of disorder. In the case of strong disorder, the dependence of Eg on the neck width fits well with the scaling rule observed in experiments [Liang et al., Nano Lett. 10, 2454 (2010)]. Considering the transport characteristics of GNM-based structures, we demonstrate that the use of finite GNM sections in the devices can efficiently improve their electrical performance (i.e., high ON/OFF current ratio, good current saturation, and negative differential conductance behaviors). Additionally, if the length of GNM sections is suitably chosen, t...

Improved performance of graphene transistors by strain engineering

By means of numerical simulation, in this work we study the effects of uniaxial strain on the transport properties of strained graphene heterojunctions and explore the possibility of achieving good performance of graphene transistors using these hetero-channels. It is shown that a finite conduction gap can open in the strain junctions due to strain-induced deformation of the graphene bandstructure. These hetero-channels are then demonstrated to significantly improve the operation of graphene field-effect transistors (FETs). In particular, the ON/OFF current ratio can reach a value of over 10(5). In graphene normal FETs, the transconductance, although reduced compared to the case of unstrained devices, is still high, while good saturation of current can be obtained. This results in a high voltage gain and a high transition frequency of a few hundreds of GHz for a gate length of 80xa0nm. In graphene tunneling FETs, subthreshold swings lower than 30xa0mV /dec, strong nonlinear effects such as gate-controllable negative differential conductance, and current rectification are observed.

Enhanced thermoelectric figure of merit in vertical graphene junctions

In this work, we investigate thermoelectric properties of junctions consisting of two partially overlapped graphene sheets coupled to each other in the cross-plane direction. It is shown that because of the weak van-der Waals interactions between graphene layers, the phonon conductance in these junctions is strongly reduced, compared to that of single graphene layer structures, while their electrical performance is weakly affected. By exploiting this effect, we demonstrate that the thermoelectric figure of merit, ZT, can reach values higher than 1 at room temperature in junctions made of gapped graphene materials, for instance, graphene nanoribbons and graphene nanomeshes. The dependence of thermoelectric properties on the junction length is also discussed. This theoretical study hence suggests an efficient way to enhance thermoelectric efficiency of graphene devices.

Enhanced Seebeck effect in graphene devices by strain and doping engineering

Abstract In this work, we investigate the possibility of enhancing the thermoelectric power (Seebeck coefficient) in graphene devices by strain and doping engineering. While a local strain can result in the misalignment of Dirac cones of different graphene sections in the k -space, doping engineering leads to their displacement in energy. By combining these two effects, we demonstrate that a conduction gap as large as a few hundred meV can be achieved and hence the enhanced Seebeck coefficient can reach a value higher than 1.4xa0 mV/K in graphene doped heterojunctions with a locally strained area. Such hetero-channels appear to be very promising for enlarging the applications of graphene devices as in strain and thermal sensors.

Strain-induced conduction gap in vertical devices made of misoriented graphene layers

We investigate the effects of uniaxial strain on the transport properties of vertical devices made of two misoriented (or twisted) graphene layers, which partially overlap each other. We find that because of the different orientations of the two graphene lattices, their Dirac points can be displaced and separated in the k-space by the effects of strain. Hence, a finite conduction gap as large as a few hundred meV can be obtained in the device with a small strain of only a few percent. The dependence of this conduction gap on the strain magnitude, strain direction, channel orientation and twist angle are clarified and presented. On this basis, the strong modulation of conductance and significant improvement of Seebeck coefficient are shown. The suggested devices therefore may be very promising for improving applications of graphene, e.g., as transistors or strain and thermal sensors.

Conduction gap in graphene strain junctions: direction dependence

It has been shown in a recent study (Nguyen et al 2014 Nanotechnology 25 165201) that unstrained/strained graphene junctions are promising candidates to improve the performance of graphene transistors which is usually hindered by the gapless nature of graphene. Although the energy bandgap of strained graphene still remains zero, the shift of Dirac points in the k-space due to strain-induced deformation of graphene lattice can lead to the appearance of a finite conduction gap of several hundred meV in strained junctions with a strain of only a few per cent. However, since it depends essentially on the magnitude of the Dirac point shift, this conduction gap strongly depends on the direction of applied strain and the transport direction. In this work, a systematic study of conduction-gap properties with respect to these quantities is presented and the results are carefully analyzed. Our study provides useful information for further investigations to exploit graphene-strained junctions in electronic applications and strain sensors.

Comment on “Orientation dependence of the optical spectra in graphene at high frequencies”

Zhang et al. [Phys. Rev. B 77, 241402(R) (2008)] reported a theoretical study of the optical spectra of monolayer graphene employing the Kubo formula within a tight-binding model. Their calculations predicted that at high frequencies the optical conductivity of graphene becomes strongly anisotropic. In particular, at frequencies comparable to the energy separation of the upper and lower bands at the

Strain effects on the electronic properties of devices made of twisted graphene layers

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Strong negative differential conductance in strained graphene devices

point, the optical conductivity is strongly suppressed if the field polarization is along the zigzag direction whereas it is significantly high for the armchair one. We find that, unfortunately, this result is just a consequence of the incorrect determination of the current operator in