arXiv subjects

Mahdi Pourfath

Publications and source records attributed to Mahdi Pourfath.

10 recordsLinked to original sources

arXiv2025

Performance and reliability potential of Bi$_2$O$_2$Se/Bi$_2$SeO$_5$ transistors

While 2D materials have enormous potential for future device technologies, many challenges must be overcome before they can be deployed at an industrial scale. One of these challenges is identifying the right semiconductor/insulator combination that ensures high performance, stability, and reliability. In contrast to conventional 2D interfaces, which suffer from van der Waals gaps or covalent bonding issues, zippered structures such as the high-mobility 2D semiconductor Bi$_2$O$_2$Se and its native high-$\kappa$ oxide Bi$_2$SeO$_5$ offer high-quality interfaces, good scalability, and excellent device performance. While most prior work has focused mainly on basic device behavior, here we also thoroughly assess the stability and reliability of this material system using a multiscale approach that integrates electrical characterization, density functional theory, and TCAD simulations, linking atomistic states to device-scale reliability. By analyzing four transistor design generations (top-gated, fin, and two gate-all-around FETs), we provide realistic predictions for how this system performs at the ultimate scaling limit. We identify oxygen-related defects in the oxide as the main contributors to hysteresis and recoverable threshold shifts, and we propose mitigation strategies through encapsulation or oxygen-rich annealing. Benchmarking the extracted material parameters against IRDS 2037 requirements, we demonstrate that Bi$_2$O$_2$Se/Bi$_2$SeO$_5$ transistors can achieve high drain and low gate currents at ultra-scaled conditions. These findings position this material system as a technologically credible and manufacturing-relevant pathway for future nanoelectronics.

cond-mat.mtrl-sci↗

arXiv2025

Device-scaling constraints imposed by the van der Waals gap formed in two-dimensional materials

Transistor miniaturization requires controlling gate leakage through ultrathin dielectrics and minimizing source/drain contact resistance. Although two-dimensional (2D) semiconductors offer excellent electrostatic control, their interfaces with gate dielectrics and contact metals often form a van der Waals (vdW) gap that impacts device performance and acts as a tunneling barrier with a low-dielectric constant. While this reduces dielectric leakage, it increases metal-channel contact resistance and introduces a parasitic series capacitance to the gate. We quantified the trade-off between leakage suppression and electrostatic and contact-resistance scaling limits. As a result, many insulators fail to meet scaling targets, and metal-channel contacts fall short of required resistances. Zipper-like interfaces, where quasi-covalent bonding removes the vdW gap without creating dangling bonds, offer a path toward ultrascaled transistor designs.

cond-mat.mes-hall↗

arXiv2019

Spin Relaxation at Graphene Nanoribbons in the presence of Substrate Surface Roughness

In this work spin transport in corrugated armchair graphene nanoribbons (AGNR) is studied. We survey combined effects of spin-orbit interaction and surface roughness, employing the non-equilibrium Green's function formalism and four orbitals tight-binding model. We modify hopping parameters regarding bending and distance of corrugated carbon atoms. The effects of surface roughness parameters, such as roughness amplitude and correlation length, on the spin transport of the graphene nanoribbons are studied. We show that increasing surface roughness amplitude breaks the AGNR symmetry and hybridize $\mathitσ$ and $\mathitπ$ orbitals, leading to more spin flipping and therefore decrease in polarization. Unlike the roughness amplitude, the longer correlation length makes AGNR surface smoother and increases polarization. Moreover, the Spin diffusion length of carriers is extracted and its dependency on the roughness parameters is investigated. We find the spin diffusion length for various surface corrugation amplitudes in order of 1 to 80 micrometers.

cond-mat.mes-hall↗

arXiv2017

Enhanced Spin-Flip Scattering by Surface Roughness in WS$_2$ and MoS$_2$ Armchair Nanoribbons

The band structures of single-layer MoS$_2$ and WS$_2$ present a coupling between spin and valley degrees of freedom that suppresses spin-flip scattering and spin dephasing. Here we show that out-of-plane deformations, such as corrugations or ripples, enhance spin-flip scattering in armchair MoS$_2$ and WS$_2$ nanoribbons. Spin transport in the presence of surface roughness is systematically investigated, employing the non-equilibrium Green's function method along with the tight-binding approximation. Both transmission and conductance have been calculated as a function of surface roughness. Our results indicate that the spin-flip rate, usually neglected in flat pristine samples, increases significantly with the surface roughness amplitude. These results are important for the design and fabrication of transition metal dichalcogenides based spintronic devices.

cond-mat.mes-hall↗

arXiv2015

The influence of non-idealities on the thermoelectric power factor of nanostructured superlattices

Cross-plane superlattices composed of nanoscale layers of alternating potential wells and barriers have attracted great attention for their potential to provide thermoelectric power factor improvements and higher ZT figure of merit. Previous theoretical works have shown that the presence of optimized potential barriers could provide improvements to the Seebeck coefficient through carrier energy filtering, which improves the power factor by up to 40%. However, experimental corroboration of this prediction has been extremely scant. In this work, we employ quantum mechanical electronic transport simulations to outline the detrimental effects of random variation, imperfections and nonoptimal barrier shapes in a superlattice geometry on these predicted power factor improvements. Thus we aim to assess either the robustness or the fragility of these theoretical gains in the face of the types of variation one would find in real material systems. We show that these power factor improvements are relatively robust against: overly thick barriers, diffusion of barriers into the body of the wells, and random fluctuations in barrier spacing and width. However, notably, we discover that extremely thin barriers and random fluctuation in barrier heights by as little as 10% is sufficient to entirely destroy any power factor benefits of the optimized geometry. Our results could provide performance optimization routes for nanostructured thermoelectrics and elucidate the reasons why significant power factor improvements are not commonly realized in superlattices, despite theoretical predictions.

cond-mat.mtrl-sci↗

arXiv2015

Low-dimensional phonon transport effects in ultra-narrow, disordered graphene nanoribbons

We investigate the influence of low-dimensionality and disorder in phonon transport in ultra-narrow armchair graphene nanoribbons (GNRs) using non-equilibrium Greens function (NEGF) simulation techniques. We specifically focus on how different parts of the phonon spectrum are influenced by geometrical confinement and line edge roughness. With the introduction of line edge roughness, the phonon transmission is reduced, but non-uniformly throughout the spectrum. We identify four distinct behaviors within the phonon spectrum in the presence of disorder: i) the low-energy, low-wavevector acoustic branches have very long mean-free-paths and are affected the least by edge disorder, even in the case of ultra-narrow W=1nm wide GNRs; ii) energy regions that consist of a dense population of relatively flat phonon modes (including the optical branches) are also not significantly affected, except in the case of the ultranarrow W=1nm GNRs, in which case the transmission is reduced because of band mismatch along the phonon transport path; iii) quasi-acoustic bands that lie within the intermediate region of the spectrum are strongly affected by disorder as this part of the spectrum is depleted of propagating phonon modes upon both confinement and disorder especially as the channel length increases; iv) the strongest reduction in phonon transmission is observed in energy regions that are composed of a small density of phonon modes, in which case roughness can introduce transport gaps that greatly increase with channel length. We show that in GNRs of widths as small as W=3nm, under moderate roughness, both the low-energy acoustic modes and dense regions of optical modes can retain semi-ballistic transport properties, even for channel lengths up to L=1 um. Modes in the sparse regions of the spectrum fall into the localization regime even for channel lengths as short as 10s of nanometers.

cond-mat.mes-hall↗

arXiv2015

Modulation of electronic and mechanical properties of phosphorene through strain

We report a first-principles study on the elastic, vibrational, and electronic properties of recently synthesized phosphorene. By calculating Grüneisen parameters, we evaluate the frequency shift of Raman/infrared active modes via symmetric biaxial strain. We also study an inducing semiconductor-metal transition, the gap size, and effective mass of carriers in various strain configurations. Furthermore, we unfold the emergence of a peculiar Dirac-shaped dispersion for specific strain conditions, including the zigzag-oriented tensile strain. The observed linear energy spectrum has distinct velocities corresponding to each of its linear branches and is limited to the $Γ-X$ direction in the first Brillouin zone.

cond-mat.mes-hall↗

arXiv2015

Strain induced mobility modulation in single-layer MoS$_{2}$

In this paper the effect of biaxial and uniaxial strain on the mobility of single-layer MoS$_{2}$ for temperatures T $>$ 100 K is investigated. Scattering from intrinsic phonon modes, remote phonon and charged impurities are considered along with static screening. Ab-initio simulations are utilized to investigate the strain induced effects on the electronic bandstructure and the linearized Boltzmann transport equation is used to evaluate the low-field mobility under various strain conditions. The results indicate that the mobility increases with tensile biaxial and tensile uniaxial strain along the armchair direction. Under compressive strain, however, the mobility exhibits a non-monotonic behavior when the strain magnitude is varied. In particular, with a relatively small compressive strain of 1% the mobility is reduced by about a factor of two compared to the unstrained condition, but with a larger compressive strain the mobility partly recovers such a degradation.

cond-mat.mes-hall↗

arXiv2012

Engineering Enhanced Thermoelectric Properties in Zigzag Graphene Nanoribbons

We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding model for the electronic structure and a fourth nearest- neighbor force constant model for the phonon bandstructure are used. For transport we employ quantum mechanical non-equilibrium Green's function simulations. Starting from the pristine zigzag nanoribbon structure that exhibits very poor thermoelectric performance, we demonstrate how after a series of engineering design steps the performance can be largely enhanced. Our results could be useful in the design of highly efficient nanostructured graphene nanoribbon based thermoelectric devices.

cond-mat.mtrl-sci↗

arXiv2012

Study of Thermal Properties of Graphene-Based Structures Using the Force Constant Method

The thermal properties of graphene-based materials are theoretically investigated. The fourth-nearest neighbor force constant method for phonon properties is used in conjunction with both the Landauer ballistic and the non-equilibrium Green's function techniques for transport. Ballistic phonon transport is investigated for different structures including graphene, graphene antidot lattices, and graphene nanoribbons. We demonstrate that this particular methodology is suitable for robust and efficient investigation of phonon transport in graphene-based devices. This methodology is especially useful for investigations of thermoelectric and heat transport applications.

cond-mat.mtrl-sci↗