Arijit Sen

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Verified

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• PhD
• Professor (Associate) at SRM Institute of Science and Technology

Using first-principles calculations based on the density functional theory and the nonequilibrium Green's functions approach, we study the charge transport in Au-alkanedithiol-Au single-molecule junctions with different electrode orientations and molecular lengths. We attribute the recently measured high-/low-conductance in these heterostructures t...

Using first-principles calculations based on the density functional theory and the nonequilibrium Green’s functions approach, we demonstrate that single-molecule junctions can be constructed by chiral single-wall gold nanotubes, which display different transmission spectra from the ones based on achiral gold nanowires. The character of the molecule...

A simple hydrothermal method is developed to synthesize two different phases, α and β of MnO2 nanocacti (comprising nanowires with 1–10 nm diameter self assembled by ultrathin sheets) as well as MnO2 nanorods (10–40 nm diameter) without any seed or template. Sudden addition of concentrated H2SO4 (0.3–0.4 μL) results in the formation of nanocacti wh...

One-pot synthesis of single-crystalline α and β-MnO2 nanorods was carried out by selectively varying the acidic concentrations. Ultrafine one dimensional nanorods with diameters of about 10–40 nm are achieved. The respective phases of the nanorods were then altered through simple optimization in the molar concentration of H2SO4. Morphological trans...

Here, we demonstrate the promising tunneling property of electrons across quasi-graphene/poly(vinylidene fluoride) (PVDF) through the Coulomb blockade region. The melt-mixing technique is used to prepare such a nanocomposite by mixing a nanofiller into the polymer matrix. The structure and surface morphology are studied using X-ray diffraction and...

Quantum many-body dynamics can be harnessed to achieve efficient charging of energy storage device. In this work, the charging advantages of a many-body quantum battery are investigated, subjected to a Landau–Zener (LZ) type linear time-dependent driving field. Such a system is modeled as a Heisenberg XY spin chain with N interacting spin- particl...

We present a first-principles investigation of two-dimensional ReI3 /CrI3 van der Waals heterostructures, focusing on their structural, magnetic, electronic, and spin-transport properties. Among the two stacking configurations, AA and AB, analyzed through ab initio molecular dynamics simulations and binding energy analysis, the AB-stacked configura...

We aim to bridge the gap between quantum coherence, quantum correlations, and nonequilibrium quantum transport in a quantum double-dot (QDD) system interacting with fermionic reservoirs. The system-reservoir coupling is modeled using a Fano-Anderson-type Hamiltonian. The density operator elements of the QDD system are expressed in terms of expectat...

We explore the charging advantages of a many-body quantum battery driven by a Landau-Zener field. Such a system may be modeled as a Heisenberg XY spin chain with $\textit{N}$ interacting spin-$\frac{1}{2}$ particles under an external magnetic field. Here we consider both nearest-neighbor and long-range spin interactions. The charging performance of...

Although coherent manipulation of electronic states can be achieved in quantum dot (QD) devices by harnessing nanofabrication tools, it is often hard to fathom the extent to which these nanoelectronic devices can behave quantum mechanically. Witnessing their nonclassical nature would thus remain of paramount importance in the emerging world of quan...

Witnessing nonclassical or quantum nature of nanoelectronic devices is of paramount importance in the emerging world of quantum technologies since the coherent dynamics of electronic states plays therein a crucial role. Although coherent manipulation of electronic states can be achieved in quantum dot (QD) devices by harnessing nanofabrication tool...

Renewable energy storage and conversion in electrochemical fuel cells require highly efficient and cost-effective noble metal free electrocatalysts for oxygen evolution reaction (OER). Downscaling of a material to nanoscale morphology can lead to enhancement in its surface activities affecting its physical and chemical properties which can well ser...

Over the years, functional materials have been subject to intense research due mainly to their potential utility in advancing the realm of nanotechnology. Here, a unique method is emphasized, probably...

Functional materials are being studied for their promising applications. Here, for the first time a novel approach is highlighted to bring down the morphologies of MXene into small fragments with...

We investigate here an energy harvesting effect of various types of stress applied to the piezoelectric polymer-filler based thin films. A solvent casting technique was used to fabricate well-crystalline graphene-lead oxide/PVDF (GLP) nanocomposite 2D material. The structure, morphology, and functional composition of GLP were studied by various cha...

In this study, a facile melt-mixing technique was employed as a simple and inexpensive technique to prepare quasi-2D graphene-PVDF (QGF-PVDF) nanocomposite based FET (QGF-FET) device. The morphological and optical properties were studied using field emission scanning microscopy (FE-SEM) and UV-visible diffuse-reflectance spectrum (UVVis). Morpholog...

Intricacies in the charge transport behavior of single‐molecule junctions often revolve around the complex nature of orbital hybridization stemming from diversified metal‐molecule coupling at interfaces. It will hence be pertinent to fathom the myriad aspect of inelastic charge transport and nanoscale thermoelectricity in single‐molecule junctions....

It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional theory and non-equilibrium Green's function formalism, we explore here the effect of junction heterogeneity on...

It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional theory and non-equilibrium Green's function formalism, we explore here the effect of junction heterogeneity on...

Metal-string complexes in the quasi-1D framework may play an important role in molecular electronics by serving not only as nanoscale interconnects but also as active functional elements for nanoelectronic devices. However, because of the potential volumetric heat generation across such nanojunctions, the circuit stability becomes often a major con...

Metal-string complexes in the quasi-1D framework may play an important role in molecular electronics by serving not only as nanoscale interconnects but also as active functional elements for nanoelectronic devices. However, because of the potential volumetric heat generation across such nanojunctions, the circuit stability becomes often a major con...

Density functional theory is used in conjunction with the non-equilibrium Green's functions approach to explorethe spin polarized charge transport properties of homo-nuclear tri‑chromium and hetero-nuclear chro-mium‑ruthenium metal-string complexes. The metal strings comprise Cr-Cr-Cr, Cr-Cr-Ru, Cr-Ru-Cr, and Cr-Ru-Ru metal centers that are sandwic...

Here, we present a unique morphology comprising a blend of ultrafine 1D MnO2 and graphene oxide as an efficient anode material to overcome the issue of continuous capacity fading upon prolong cycling as suffered by almost every electrode materials. The graphene oxide sheets and α-MnO2 nanorods are likely to display Van der Walls interactions in the...

Cubic spinel lithium manganese oxide (LiMn2O4) has been able to attract a great deal of attention over the years as a promising cathode material for large-scale lithium-ion batteries. Here a facile hydrothermal route followed by solid state reaction is developed using as grown ultrafine α-MnO2 nanorods to prepare 1D LiMn2O4 with 10-50 nm diameters....

We report here the charge transport behavior in graphene nanojunctions in which graphene nanodots, with relatively long relaxation time, are interfaced with ferromagnetic electrodes. Subsequently we explore the effect of substitutional doping of transition metal atoms in zigzag graphene nanodots (z-GNDs) on the charge transport under non-collinear...

A simple one-pot hydrothermal synthesis of single crystalline beta-MnO2 nanorods with diameters in the range of 10-40nm is reported. During the synthesis process, the acid molarities were varied from 1.1M down to 0.2M in steps of 0.3M while keeping the other reaction parameters constant, resulting in gradual transformation of the size of beta-MnO2...

A simple hydrothermal method was developed for the synthesis of ultra fine single-crystal {\alpha}-MnO2 nanowires by only using potassium permanganate and sodium nitrite in acidic solution, without any seed or template. Detailed analysis of the obtained nanowires was done using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR)...

A flexible technique is developed using hydrochloric acid to modify the redox reaction between potassium permanganate and sodium nitrite in order to grow ultrafine alpha-MnO2 nanorods, hydrothermally. The nanorods grown were 10-40 nm diameters in range. Not any crack, fissure, imperfection or dislocation is observed in the nanorods suggesting it to...

Understanding the process of electron tunneling in chirality-induced single-molecule junctions is imperative for the development of nanoscale switching and artificial nanomotors. Based on the combined non-equilibrium Green functions formalism and the ground-state density functional theory, we present here the charge transport behavior of chiral gol...

Cubic spinel lithium manganese oxide (LiMn2O4) has been able to attract a great deal of attention over the years as a promising cathode material for large scale lithium ion batteries. Here a facile hydrothermal route followed by solid state reaction is developed using as grown ultrafine alpha-MnO2 nanorods to prepare one dimensional LiMn2O4 with 10...

We report three different synthesis routes while maintaining similar reaction conditions to choose an effective way to precisely control the growth of ultrafine one dimensional LiMn2O4 in the form of nanorods. We developed a novel method of mixing the precursors through hydrothermal, yielding low dimensional precursors for effective solid state rea...

We report here three different synthesis routes while maintaining similar reaction conditions to choose an effective way to precisely control the growth of ultrafine one dimensional (1D) LiMn2O4 in the form of nanorods. We developed a novel method of mixing the precursors through hydrothermal, yielding low dimensional precursors for effective solid...

A flexible technique is developed using hydrochloric acid to modify the redox reaction between potassium permanganate and sodium nitrite in order to grow ultrafine α-MnO2 nanorods, hydrothermally. The nanorods grown were 10–40 nm diameters in range. Not any crack, fissure, imperfection or dislocation is observed in the nanorods suggesting it to be...

We report here the charge transport behavior in graphene nanojunctions in which graphene nanodots, with relatively long relaxation time, are interfaced with ferromagnetic electrodes. Subsequently we explore the effect of substitutional doping of transition metal atoms in zigzag graphene nanodots (z-GNDs) on the charge transport under non-collinear...

Understanding the process of electron tunneling in chirality-induced single-molecule junctions is imperative for the development of nanoscale switching and artificial nanomotors. Based on the combined non-equilibrium Green's functions formalism and the ground-state density functional theory, we present here the charge transport behavior of chiral g...

A simple hydrothermal method is developed to synthesize two different phases, a and b of MnO 2 nanocacti (comprising nanowires with 1–10 nm diameter self assembled by ultrathin sheets) as well as MnO 2 nanorods (10–40 nm diameter) without any seed or template. Sudden addition of concentrated H 2 SO 4 (0.3–0.4 mL) results in the formation of nanocac...

A simple one-pot hydrothermal synthesis of single crystalline β-MnO2 nanorods with diameters in the range of 10-40 nm is reported. During the synthesis process, the acid molarities were varied from 1.1 M down to 0.2 M in steps of 0.3 M while keeping the other reaction parameters constant, resulting in gradual transformation of the size of β-MnO2 fr...

A simple hydrothermal method was developed for the synthesis of ultra fine single-crystal α-MnO 2 nanowires by only using potassium permanganate and sodium nitrite in acidic solution, without any seed or template. Detailed analysis of the obtained nanowires was done using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and h...

We theoretically investigate the anisotropic charge transport behavior of zigzag graphene nanodots (zGNDs) connected to ferromagnetic nanoelectrodes. It turns out that when a zGND is attached to Ni-electrodes through S-linkers, the spin-polarized conductance exhibits oscillatory behavior with a maximum peak around θ ≈ 18°. A small change in the ani...

Control and design of thermodynamically stable nanojunctions constitute to pose major challenges in realizing truly nanoelectronic devices as complex hybridization of atomic orbitals, especially at the junction edges, often determines the tunability of electronic conductance along with its thermopower. Using first-principles nonequilibrium analysis...

We investigate the effect of nanoelectrode morphology on the charge transport in σ-saturated molecular junctions. Single-molecule conductance through coaxial gold nanowires turns out to be about three times higher than that through hollow gold nanotubes with similar chirality. However, the device conductance remains the same for molecular junctions...

Electronic transport through short channels in a molecular junction is an intricate quantum scattering problem [1]. To garner insight on how the structure and the electrical properties of a nanoscale junction are correlated is thus of both fundamental and technological interest [1-3]. As observed experimentally in the last couple of years by severa...

Nanoscale transport properties of a zigzag silicene nanoribbon (zSiNR) are studied using first-principles calculations based on the non-equilibrium Green's function approach. Our theoretical analysis demonstrates how the scattering wavefunctions in the device region can shed light on the conductance behavior of a nanoelectronic device, made up of 3...

We present a first-principles study to understand the phenomena of interlayer exchange coupling in Fe∕Nb multilayers using the linearized-muffin-tin-orbitals method within the generalized gradient approximation. We find that the exchange coupling oscillates with both short and long periodicities, which have been examined in terms of the Ruderman-Ki...

We report a phonon density of states measurement of $\alpha$-ZnCl$_{2}$ using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl$_{2}$ using a transferable interatomic potential. The model calculations agree reasonably well with the available experimental data on the structures...

We report a phonon density of states measurement of α-ZnCl2 using the coherent inelastic neutron scattering technique and a lattice dynamical calculation in four crystalline phases of ZnCl2 using a transferable interatomic potential. The model calculations agree reasonably well with the available experimental data on the structures, specific heat,...

Possible variations in the dynamical behaviour of LiYF4 due to its several structural changes under pressure are examined by quasi-harmonic lattice dynamics calculations. The phonon spectra in the entire Brillouin zone together with the respective Gibbs free energies are calculated for the three high-pressure polymorphs of LiYF4 (that are stable at...

Inelastic neutron scattering experiments have been carried out to measure the phonon density of states in polycrystalline α-ZnCl2 at Dhruva, Trombay. Lattice dynamical calculations, based on an interatomic potential model, are accomplished to study phonons associated with this otherwise extremely hygroscopic compound. Our calculated data are found...

Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its structural changes following several pressure-induced phase transitions are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics simulation. The phonon spectra in the entire Brillouin zone and the respective Gibbs free...

Computer simulations of pressure-induced phase transitions in LiYF4 and LiYbF4 have been carried out using complementary techniques of molecular dynamics (MD) and lattice dynamics. The MD simulations at a constant temperature of 300 K with increasing pressure reveal structural changes at around 5 and 15 GPa and the crystallographic space groups of...

To take stock of how the laser-host BCT scheelites—viz., LiYF4 and LiYbF4—having ambient space group of I41/a(Z=4), transform structurally with the mere induction of pressure, we resort to pursuing detailed molecular dynamics simulations over a wide range of pressure (0–100 GPa). In carrying out the simulation, we have made use of a well-tested sem...

We report lattice dynamical calculation of technologically important matlockite structured compounds MFX [M(Ba, Sr, Pb); X(Cl, Br, I)] using a transferable interatomic potential based on a shell model. Our model is validated by the inelastic neutron scattering measurement of the phonon density of states for BaFCl carried out using the triple axis s...

The matlockite-structured compounds (e.g. BaFCl) on dilute doping with rare-earth ions are of technological importance for their X-ray image storage properties. The knowledge of their thermodynamic properties would be useful in designing new and improved materials. We report the measurement of the phonon density of states for BaFCl using the triple...

Since the tetragonal lithium rare earth fluoroscheelites are excellent laser media with a wide bandgap, studies of their vibronic and thermodynamic properties would help render valuable insights in contriving better technology towards achieving higher lasing efficiency. Hence, in this paper, we try to enunciate a brief account on lattice dynamical...

We report in this paper a panoptic picture of the lattice dynamics for LiYF4, on the basis of a rigid ion model. The resulting analysis yields the dispersion of phonon branches in accord with the measured experimental phonon dispersion curves along some of the most important symmetry directions as measured by neutron inelastic scattering. The model...