arXiv subjects

M. P. Anantram

Publications and source records attributed to M. P. Anantram.

At least 19 recordsLinked to original sources

arXiv2026

Density of States Weighted Decoherence Probe Formalism for Charge Transport in DNA

Nanoscale molecular systems such as DNA require an atomistic quantum treatment to accurately capture their electrical properties, owing to their small dimensions. A central challenge in modeling transport through these systems is the inclusion of phase-breaking scattering. Decoherence-probe methods enable such modeling for large systems, but existing implementations have limitations. Energy-independent scattering rates tend to overly broaden energy levels, yielding an unphysically large density of states (DOS) within energy gaps. Conversely, energy-dependent models may introduce spurious energy levels and transmission peaks and require additional fitting parameters. To address these issues, we use a DOSweighted decoherence model in which the scattering rate and equivalently, the associated decoherence probe self-energy is proportional to the local DOS. The model iteratively updates the decoherence selfenergy and the DOS until self-consistency is achieved. This approach yields energy and spatially dependent scattering rates that avoid spurious energy levels without the excessive broadening of DOS in energy gaps. We also examine the impact of partitioning schemes that prevent artificial pathways for charge transport and discuss how they can be avoided. Overall, the DOS-weighted model provides an improved and more physically grounded framework for simulating charge transport in DNA and potentially other weakly coupled molecular systems.

cond-mat.other↗

arXiv2023

Charge Transport Through DNA with Energy-Dependent Decoherence

Modeling charge transport in DNA is essential to understand and control the electrical properties and develop DNA-based nanoelectronics. DNA is a fluctuating molecule that exists in a solvent environment, which makes the electron susceptible to decoherence. While knowledge of the Hamiltonian responsible for decoherence will provide a microscopic description, the interactions are complex and methods to calculate decoherence are unclear. One prominent phenomenological model to include decoherence is through fictitious probes that depend on spatially variant scattering rates. However, the built-in energy-independence of the decoherence (E-indep) model overestimates the transmission in the bandgap and washes out distinct features inside the valence or conduction bands. In this study, we introduce a related model where the decoherence rate is energy-dependent (E-dep). This decoherence rate is maximum at energy levels and decays away from these energies. Our results show that the E-dep model allows for exponential transmission decay with the DNA length and maintains features within the bands' transmission spectra. We further demonstrate that we can obtain DNA conductance values within the experimental range. The new model can help study and design nanoelectronics devices that utilize weakly-coupled molecular structures such as DNA.

physics.bio-ph↗

arXiv2023

DNA-Au (111) Interactions and Transverse Charge Transport Properties for DNA-Based Electronic Devices

DNAs charge transfer and self-assembly characteristics have made it a hallmark of molecular electronics for the past two decades. A fast and efficient charge transfer mechanism with programmable properties using DNA nanostructures is required for DNA-based nanoelectronics applications and devices. The ability to integrate DNA with inorganic substrates becomes critical in this process. Such integrations may effect the conformation of DNA, altering the charge transport properties. Thus, using molecular dynamics simulations and first-principles calculations in conjunction with Greens function approach, we explore the impact of Au (111) substrate on the conformation of DNA and analyze its effect on the charge transport. Our results indicate that DNA sequence, leading its molecular conformation on Au substrate, is critical to engineer charge transport properties. We demonstrate that DNA can fluctuate on a gold substrate, sampling various distinct conformations over time. The energy levels, spatial locations of molecular orbitals and the DNA/Au contact atoms can differ between these distinct conformations. Depending on the sequence, at HOMO, the charge transmission differs up to 60 times between the top ten conformations. We demonstrate that the relative positions of the nucleobases are critical in determining the conformations and the coupling between orbitals. We anticipate these results can be extended to other inorganic surfaces and pave the way for understanding DNA inorganic interface interaction for future DNA-based electronic devices.

cond-mat.mtrl-sci↗

arXiv2023

Performance Analysis of DNA Crossbar Arrays for High-Density Memory Storage Applications

Deoxyribonucleic acid (DNA) has emerged as a promising building block for next-generation ultra-high density storage devices. Although DNA has high durability and extremely high density in nature, its potential as the basis of storage devices is currently hindered by limitations such as expensive and complex fabrication processes and time-consuming read-write operations. In this article, we propose the use of a DNA crossbar array architecture for an electrically readable Read-Only Memory (DNA-ROM). While information can be written error-free to a DNA-ROM array using appropriate sequence encoding, its read accuracy can be affected by several factors such as array size, interconnect resistance, and Fermi energy deviations from HOMO levels of DNA strands employed in the crossbar. We study the impact of array size and interconnect resistance on the bit error rate of a DNA-ROM array through extensive Monte Carlo simulations. We have also analyzed the performance of our proposed DNA crossbar array for an image storage application, as a function of array size and interconnect resistance. While we expect that future advances in bioengineering and materials science will address some of the fabrication challenges associated with DNA crossbar arrays, we believe that the comprehensive body of results we present in this paper establishes the technical viability of DNA crossbar arrays as low-power, high-density storage devices. Finally, our analysis of array performance vis-a-vis interconnect resistance should provide valuable insights into aspects of the fabrication process such as the proper choice of interconnects necessary for ensuring high read accuracies.

cs.ET↗

arXiv2017

Gunn Effect in Silicon Nanowires: Charge Transport under High Electric Field

Gunn (or Gunn-Hilsum) Effect and its associated negative differential resistivity (NDR) emanates from transfer of electrons between two different energy bands in a semiconductor. If applying a voltage (electric field) transfers electrons from an energy sub band of a low effective mass to a second one with higher effective mass, then the current drops. This manifests itself as a negative slope or NDR in the I-V characteristics of the device which is in essence due to the reduction of electron mobility. Recalling that mobility is inversely proportional to electron effective mass or curvature of the energy sub band. This effect was observed in semiconductors like GaAs which has direct bandgap of very low effective mass and its second indirect sub band is about 300 meV above the former. More importantly a self-repeating oscillation of spatially accumulated charge carriers along the transport direction occurs which is the artifact of NDR, a process which is called Gunn oscillation and was observed by J. B. Gunn. In sharp contrast to GaAs, bulk silicon has a very high energy spacing (~1 eV) which renders the initiation of transfer-induced NDR unobservable. Using Density Functional Theory (DFT), semi-empirical 10 orbital ($sp^{3}d^{5}s^{*}$) Tight Binding (TB) method and Ensemble Monte Carlo (EMC) simulations we show for the first time that (a) Gunn Effect can be induced in narrow silicon nanowires with diameters of 3.1 nm under 3 % tensile strain and an electric field of 5000 V/cm, (b) the onset of NDR in I-V characteristics is reversibly adjustable by strain and (c) strain can modulate the value of resistivity by a factor 2.3 for SiNWs of normal I-V characteristics i.e. those without NDR. These observations are promising for applications of SiNWs in electromechanical sensors and adjustable microwave oscillators.

cond-mat.mes-hall↗

arXiv2017

Junction-less nanowire based photodetector: Role of nanowire width

Enhanced photocurrent is demonstrated in a junction-less photodetector with nanowires embedded in its channel. The fabricated photodetector consists of a large area for efficient absorption of incident light with energy band engineering achieved in nanowires. The structure design consists of a set of two symmetrically positioned gates, primary and secondary, that are located over the nanowires. Each gate is used for biasing and control of the charge flow. We find that detectors with narrower nanowires controlled by their secondary gate generate larger photocurrents under similar illumination conditions. Our results show that while the dark current remains the same, the photocurrent increases as the nanowire width decreases.

cond-mat.mes-hall↗

arXiv2017

Reversible Modulation of Spontaneous Emission by Strain in Silicon Nanowires

We computationally study the effect of uniaxial strain in modulating the spontaneous emission of photons in silicon nanowires. Our main finding is that a one to two orders of magnitude change in spontaneous emission time occurs due to two distinct mechanisms: (A) Change in wave function symmetry, where within the direct bandgap regime, strain changes the symmetry of wave functions, which in turn leads to a large change of optical dipole matrix element. (B) Direct to indirect bandgap transition which makes the spontaneous photon emission to be of a slow second order process mediated by phonons. This feature uniquely occurs in silicon nanowires while in bulk silicon there is no change of optical properties under any reasonable amount of strain. These results promise new applications of silicon nanowires as optoelectronic devices including a mechanism for lasing. Our results are verifiable using existing experimental techniques of applying strain to nanowires.

cond-mat.mes-hall↗

arXiv2017

Photo absorption enhancement in strained silicon nanowires: An atomistic study

The absorption spectra of silicon nanowires (SiNW) are calculated using semi-empirical $sp^{3}d^{5}s^{*}$ tight binding (TB) and Density Functional Theory (DFT) methods. The role of diameter, wave function symmetry, strain and crystallographic direction in determining the absorption are discussed. We find that compressive strain can change the band edge absorption by more than one order of magnitude due to change in wave function symmetry. In addition, photon polarization with respect to the nanowire axis significantly alters the band edge absorption. Overall, the band edge absorption of [110] and [100] silicon nanowires can differ by as much as three orders of magnitude. We find that compared to bulk Silicon, a strained Silicon nanowire array can absorb infrared photons (1.1 eV) approximately one hundred times better. Finally, we compare a fully numerical and a computationally efficient semi-analytical method, and find that they both yield satisfactory values of the band edge absorption.

cond-mat.mes-hall↗

arXiv2017

Moderate bending strain induced semiconductor to metal transition in Si nanowires

Moderate amount of bending strains, ~3% are enough to induce the semiconductor-metal transition in Si nanowires of ~4nm diameter. The influence of bending on silicon nanowires of 1 nm to 4.3 nm diameter is investigated using molecular dynamics and quantum transport simulations. Local strains in nanowires are analyzed along with the effect of bending strain and nanowire diameter on electronic transport and the transmission energy gap. Interestingly, relatively wider nanowires are found to undergo semiconductor-metal transition at relatively lower bending strains. The effect of bending strain on electronic properties is then compared with the conventional way of straining, i.e. uniaxial, which shows that, the bending is much more efficient way of straining to enhance the electronic transport and also to induce the semiconductor-metal transition in experimentally realizable Si nanowires.

cond-mat.mes-hall↗

arXiv2017

Zero-bias photocurrents in highly-disordered networks of Ge and Si nanowires

Semiconducting nanowire (NW) devices have garnered attention in self-powered electronic and optoelectronic applications. This work explores and exhibits, for the first time for visible light, a clear evidence of the zero-biased optoelectronic switching in randomly dispersed Ge and Si NW networks. The test bench, on which the NWs were dispersed for optoelectronic characterization, was fabricated using standard CMOS fabrication process, and utilized metal contacts with dissimilar work functions - Al and Ni. The randomly dispersed NWs respond to light by exhibiting substantial photocurrents and, most remarkably, demonstrate zero-bias photo-switching. The magnitude of the photocurrent is dependent on the NW material, as well as the channel length. The photocurrent in randomly dispersed GeNWs was found to be higher by orders of magnitude compared to SiNWs. In both of these material systems, when the length of the NWs was comparable to the channel length, the currents in sparse NW networks were found to be higher than that in dense NW networks, which can be explained by considering various possible arrangements of NWs in these devices.

cond-mat.mes-hall↗

arXiv2017

The Role of Cytosine Methylation on Charge Transport through a DNA Strand

Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of this small modification remains challenging. In this work, we computationally explore the possibility of detecting methylated DNA strands through direct electrical conductance measurements. Using density functional theory and the Landauer-Buttiker method, we study the electronic properties and charge transport through an eight base-pair methylated DNA strand and its native counterpart. We first analyze the effect of cytosine methylation on the tight-binding parameters of two DNA strands and then model the transmission of the electrons and conductance through the strands both with and without decoherence. We find that the main difference of the tight-binding parameters between the native DNA and the methylated DNA lies in the on-site energies of (methylated) cytosine bases. The intra- and inter- strand hopping integrals between two nearest neighboring guanine base and (methylated) cytosine base also change with the addition of the methyl groups. Our calculations show that in the phase-coherent limit, the transmission of the methylated strand is close to the native strand when the energy is nearby the highest occupied molecular orbital level and larger than the native strand by 5 times in the bandgap. The trend in transmission also holds in the presence of the decoherence with the same rate. The lower conductance for the methylated strand in the experiment is suggested to be caused by the more stable structure due to the introduction of the methyl groups. We also study the role of the exchangecorrelation functional and the effect of contact coupling by choosing coupling strengths ranging from weak to strong coupling limit.

physics.bio-ph↗

arXiv2017

Nested Dissection Solver for Transport in 3D Nano-Electronic Devices

The Hierarchical Schur Complement method (HSC), and the HSC-extension, have significantly accelerated the evaluation of the retarded Green's function, particularly the lesser Green's function, for two-dimensional nanoscale devices. In this work, the HSC-extension is applied to determine the solution of non-equilibrium Green's functions (NEGF) on three-dimensional nanoscale devices. The operation count for the HSC-extension is analyzed for a cuboid device. When a cubic device is discretized with $N \times N \times N$ grid points, the state-of-the-art Recursive Green Function (RGF) algorithm takes $\mathcal{O}(N^7)$ operations, whereas the HSC-extension only requires $\mathcal{O}(N^6)$ operations. %Realistic operation counts also depend on the system dimensions in $xyz$-directions and the form of contact self-energy matrix. Operation counts and runtimes are also studied for three-dimensional nanoscale devices of practical interest: a graphene-boron\- nitride-graphene multilayer system, a silicon nanowire, and a DNA molecule. The numerical experiments indicate that the cost for the HSC-extension is proportional to the solution of one linear system (or one LU-factorization) and that the runtime speed-ups over RGF exceed three orders of magnitude when simulating realistic devices, such as a graphene-boron nitride-graphene multilayer system with 40,000 atoms.

physics.comp-ph↗

arXiv2017

Negative Differential Resistance in Graphene Boron Nitride Heterostructure Controlled by Twist and Phonon-Scattering

Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical properties, making them promising nano-materials for the next-generation electronic systems. A large number of heterostructures have been fabricated by stacking of various 2D materials to achieve different functionalities. In this work, we simulate the electron transport properties of a three-terminal multilayer heterostructure made from graphene nanoribbons vertically sandwiching a boron nitride tunneling barrier. To investigate the effects of the unavoidable misalignment in experiments, we introduce a tunable angular misorientation between 2D layers to the modeled system. Current-Voltage (I-V) characteristics of the device exhibit multiple NDR peaks originating from distinct mechanisms. A unique NDR mechanism arising from the lattice mismatch is captured and it depends on both the twisting angle and voltage bias. Analytical expressions for the positions of the resonant peaks observed in I-V characteristic are developed. To capture the slight degradation of PVR ratios observed in experiments when temperature increases from 2K to 300K, electron-photon scattering decoherence has been added to the simulation, indicating a good agreement with experiment works as well as a robust preservation of resonant tunneling feature.

cond-mat.mtrl-sci↗

arXiv2015

Negative Differential Resistance in Boron Nitride Graphene Heterostructures: Physical Mechanisms and Size Scaling Analysis

Hexagonal boron nitride (hBN) is drawing increasing attention as an insulator and substrate material to develop next generation graphene-based electronic devices. In this paper, we investigate the quantum transport in heterostructures consisting of a few atomic layers thick hBN film sandwiched between graphene nanoribbon electrodes. We show a gate-controllable vertical transistor exhibiting strong negative differential resistance (NDR) effect with multiple resonant peaks, which stay pronounced for various device dimensions. We find two distinct mechanisms that are responsible for NDR, depending on the gate and applied biases, in the same device. The origin of first mechanism is a Fabry-Pé like interference and that of the second mechanism is an in-plane wave vector matching when the Dirac points of the electrodes align. The hBN layers can induce an asymmetry in the current-voltage characteristics which can be further modulated by an applied bias. We find that the electron-phonon scattering introduces the decoherence and therefore suppresses first mechanism whereas second mechanism remains relatively unaffected. We also show that the NDR features are tunable by varying device dimensions. The NDR feature with multiple resonant peaks, combined with the ultrafast tunneling speed provides prospect for the graphene-hBN-graphene heterostructure in the high-performance electronics.

cond-mat.mes-hall↗

arXiv2015

Modeling of dual-metal Schottky contacts based silicon micro and nano wire solar cells

We study solar cell properties of single silicon wires connected at their ends to two dissimilar metals of different work functions. Effects of wire dimensions, the work functions of the metals, and minority carrier lifetimes on short circuit current as well as open circuit voltage are studied. The most efficient photovoltaic behavior is found to occur when one metal makes a Schottky contact with the wire, and the other makes an Ohmic contact. As wire length increases, both short circuit current and open circuit voltage increase before saturation occurs. Depending on the work function difference between the metals and the wire dimensions, the saturation length increases by approximately an order of magnitude with a two order magnitude increase in minority carrier length. However current per surface area exposed to light is found to decrease rapidly with increase in length. The use of a multi-contact interdigitated design for long wires is investigated to increase the photovoltaic response of the devices.

cond-mat.mes-hall↗

arXiv2015

Simulation Study of Schottky Contact Based Single Si Wire Solar Cell

We simulate single silicon nanowire (SiNW) solar cells with dissimilar work function metal contacts. Both short circuit current (ISC) and open circuit voltage (VOC) have been investigated. Effects of nanowire dimension, minority carrier lifetime, and contact metal work function difference are understood through simulations. Both ISC and VOC increase with nanowire length but saturate due to minority carrier recombination. The saturation length is found to be five times the diffusion length. The larger the contact work function difference, the more improved the solar cell characteristics. Large work function differences may also avoid need for any doping in axial p-i-n nanowire solar cells. Saturation in ISC as well as degradation in current density with length can be minimized by spreading the contacts along the length of the nanowire.

cond-mat.mes-hall↗

arXiv2013

A Nested Dissection Approach to Modeling Transport in Nanodevices: Algorithms and Applications

Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in nanoscale devices, within the context of the non equilibrium Greens function approach. Our approach exploits recent advances in using an established graph partitioning approach. The developed method has the capability to handle open boundary conditions that are represented by full self energy matrices required for realistic modeling of nanoscale devices. Our method to calculate the electron density has a reduced complexity compared to the established recursive Greens function approach. As an example, we apply our algorithm to a quantum well superlattice and a carbon nanotube, which are represented by a continuum and tight binding Hamiltonian respectively, and demonstrate significant speed up over the recursive method.

math.NA↗

arXiv2013

Low-bias electron transport properties of germanium telluride ultrathin films

The nanometer-scale size-dependent electronic transport properties of crystalline (c-) and amorphous (a-) germanium telluride (GeTe) ultrathin films sandwiched by titanium nitride (TiN) electrodes are investigated using ab initio molecular dynamics (AIMD), density functional theory (DFT), and Green's function calculations. We find that a-GeTe ultrathin films scaled down to about 38 Angstrom (12 atomic layers) still shows a band gap and the electrical conductance is mainly due to electron transport via intra-gap states. If the ultrathin films are further scaled, the a-GeTe band gap disappears due to overlap of the two metal induced gap states (MIGS) regions near the TiN electrodes, leading to sharp increase of a-GeTe conductance and significant decrease of c-GeTe/a-GeTe conductance ratio. The c-GeTe/a-GeTe conductance ratio drops below one order of magnitude if the ultrathin films are scaled below about 33 Angstrom, making it difficult to reliably perform read operations in thin film based phase change memory devices. This overlap of the MIGS regions sets up the ultimate scaling limit of phase change memory technology. Our results suggest that the ultimate scaling limit can be pushed to even smaller size, by using phase change material (PCM) with larger amorphous phase band gap than a-GeTe.

cond-mat.mtrl-sci↗