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In this paper we explore the capabilities of MoS2 and WS2 2D monolayers to produce radiation in the terahertz range by generation of high-order harmonics. This phenomenon, which is a result of the non-linear response of the electronic carrier population to the applied electric field, is studied by using a particle ensemble stochastic simulation approach based on the Monte Carlo method. The power of the produced harmonic signals is studied against the electric field amplitude, the external temperature, and the frequency of the excitation. Additionally, the stochastic nature of the simulation tool enables to discern the purely discrete harmonic signal from the background spectral noise that comes from the intrinsic carrier velocity fluctuations in the diffusive regime, permitting to set bandwidth thresholds for harmonic extraction. It was found that both TMDs showed similar thresholds bandwidths when compared to III-V semiconductor at low temperatures, while WS2 would be by far a better choice, over MoS2, for exploitation of the 7th and 9th harmonic generation., Comment: 6 pages, 5 figures. Published in Appl. Phys. Lett., 119, 012101 (2021)

The transient high-frequency noise response of two-dimensional MoS2 under abrupt large signal switching field conditions is studied by means of an ensemble Monte Carlo simulator. Low-to-high and high-to-low transitions are analyzed at low (77 K) and room temperature, considering several underlying substrates. The incorporation of stochastic individual scattering events allows capturing the transient collective phonon-electron coupling, which is shown to be responsible for the appearance of an oscillatory behaviour in the average velocity and energy at low temperature in the case of MoS2 on SiO2, hBN and Al2O3. Activation and deactivation of surface polar phonon emissions in the low-to-high field switching process yield to the appearance of a relevant peak in the power spectral density of velocity fluctuations in the THz range. The results show the important influence of the substrate type in the noise behaviour of MoS2 at very high frequencies, which is critical for the design of future FET devices based on 2D TMD technology., Comment: 6 pages, 5 figures. Published in Appl. Phys. Lett. 123, 052105 (2023)

The effect of degeneracy and the impact of free-carrier screening on a low-field mobility and a high-field drift velocity in MoS2 and WS2 are explored using an in-house ensemble Monte Carlo simulator. Electron low field mobility increases to 8400 cm2/Vs for MoS2 and to 12040 cm2/Vs for WS2 when temperature decreases to 77 K and carrier concentration is around 5e12 cm-2. In the case of holes, best mobility values were 9320 cm2/Vs and 13290 cm2 per Vs, reached at 77 K, while at room temperature these fall to 80 cm2/Vs and 150 cm2/Vs for MoS2 and WS2, respectively. The carrier screening effect plays a major role at low fields, and low and intermediate temperatures, where a combination of large occupancy of primary valleys and carrier-phonon interactions dominated by relatively low energy exchange processes results in an enhanced screening of intrinsic scattering. For electrons, degeneracy yields to transport in secondary valleys, which plays an important role in the decrease of the low field mobility at high concentrations and/or at room temperature. The high-field drift velocity is not much affected by carrier screening because of an increased carrier scattering with surface optical polar phonons, favouring larger phonon wavevector interactions with small dielectric function values., Comment: 10 pages, 5 figures. Published in 2D Materials, 14, 025011 (2023)

Hexagonal boron nitride (h-BN) encapsulation significantly improves carrier transport in graphene. This work investigates the benefit of implementing the encapsulation technique in graphene field-effect transistors (GFET) in terms of their radio frequency (RF) performance. For such a purpose, a drift-diffusion self-consistent simulator is prepared to get the GFET electrical characteristics. Both the mobility and saturation velocity information are obtained by means of an ensemble Monte Carlo simulator upon considering the relevant scattering mechanisms that affect carrier transport. RF figures of merit are simulated using an accurate small-signal model that includes non-reciprocal capacitances. Results reveal that the cutoff frequency could scale up to the physical limit given by the inverse of the transit time. Projected maximum oscillation frequencies, in the order of few THz, are expected to exceed the values demonstrated by InP and Si based RF transistors. The existing trade-off between power gain and stability and the role played by the gate resistance are also studied. High power gain and stability are feasible even if the device is operated far away from current saturation. Finally, the benefits of device unilateralization and the exploitation of the negative differential resistance region to get negative-resistance gain are discussed., Comment: 18 pages, 9 figures

The quality of graphene in nanodevices has increased hugely thanks to the use of hexagonal boron nitride as a supporting layer. This paper studies to which extent hBN together with channel length scaling can be exploited in graphene field effect transistors (GFETs) to get a competitive radio frequency (RF) performance. Carrier mobility and saturation velocity were obtained from an ensemble Monte Carlo simulator that accounted for the relevant scattering mechanisms (intrinsic phonons, scattering with impurities and defects, etc.). This information is fed into a self consistent simulator, which solves the drift diffusion equation coupled with the two dimensional Poisson's equation to take full account of short channel effects. Simulated GFET characteristics were benchmarked against experimental data from our fabricated devices. Our simulations show that scalability is supposed to bring to RF performance an improvement that is, however, highly limited by instability. Despite the possibility of a lower performance, a careful choice of the bias point can avoid instability. Nevertheless, maximum oscillation frequencies are still achievable in the THz region for channel lengths of a few hundreds of nanometers., Comment: 29 pages, 7 figures, 1 table, Supplementary Information (10 pages) Funded by: 1 Micronova Nanofabrication Centre 2 European Union's Horizon 2020 (696656) 3 MINECO (TEC2013-42622-R, TEC2015-67462-C2-1-R, TEC2016-80839-P, MINECO/FEDER, FJCI-2014-19643) 4 MECD (CAS16/00043) 5 Generalitat de Catalunya (2014 SGR 384)

We study, by means of a Monte Carlo simulator, the hot phonon effect on the relaxation dynamics in photoexcited graphene and its quantitative impact as compared to considering an equilibrium phonon distribution. Our multi-particle approach indicates that neglecting the hot phonon effect significantly underestimates the relaxation times in photoexcited graphene. The hot phonon effect is more important for a higher energy of the excitation pulse and photocarrier densities between $1$ and $3\times 10^{12} \mathrm{~cm}^{-2}$. Acoustic intervalley phonons play a non-negligible role, and emitted phonons with wavelengths limited up by a maximum (determined by the carrier concentration) induce a slower carrier cooling rate. Intrinsic phonon heating is damped in graphene on a substrate due to additional cooling pathways, with the hot phonon effect showing a strong inverse dependence with the carrier density., Comment: 12 pages, 5 figures

Knowing the influence of the substrate type on the diffusion coefficient and the momentum relaxation in graphene is of great importance for the development of new device models specifically adapted to the peculiarities of this material. In this work, the influence of surface polar phonons at low and high electric fields is evaluated by means of ensemble Monte Carlo simulations for several types of substrates. The results show that at low fields surface polar phonons have a major role on reducing the scattering time, breaking the correlation of velocity fluctuations and degrading the diffusion coefficient. At high fields the differences with regard to suspended samples in terms of diffusivity and momentum relaxation tend to reduce, providing at the same time larger saturation velocities, particularly for h-BN., Comment: 10 pages, 5 figures Typographical errors corrected; journal reference included