arXiv subjects

Ravindra Pandey

Publications and source records attributed to Ravindra Pandey.

At least 19 recordsLinked to original sources

arXiv2026

Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production

This investigation demonstrates that the pentagonal PdTe$_2$ (penta-PdTe$_2$) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by a bandgap of 1.87~eV and high hole mobility. Using density functional theory (DFT) calculations with the HSE06 functional, we show that tensile strain engineering, particularly at $+2%$ and $+3%$, is essential for enabling spontaneous water splitting. At these strain values, the valence-band maximum (VBM) and conduction-band maximum (CBM) straddle the water redox potentials ($\mathrm{H^+/H_2}$ and $\mathrm{O_2/H_2O}$) under both acidic ($\mathrm{pH}=0$) and neutral ($\mathrm{pH}=7$) conditions. The monolayer's low hole effective mass facilitates rapid charge extraction, mitigating electron--hole recombination and promoting the oxygen evolution reaction (OER) more effectively than many hexagonal and pentagonal counterparts. The Gibbs free energy ($\Delta G$) pathways indicate that the overpotentials for the hydrogen evolution reaction (HER) and OER are highly sensitive to mechanical deformation, specifically biaxial strain. In particular, a tensile strain of $+3%$ yields an optimized balance of overpotentials, with $\eta_{\mathrm{HER}} = 0.70~\mathrm{V}$ at $\mathrm{pH}=0$ and $\eta_{\mathrm{OER}} = 0.72~\mathrm{V}$ at $\mathrm{pH}=7$. Finally, integrating optical absorption with thermodynamic driving forces results in a solar-to-hydrogen (STH) efficiency of $20.40%$ at $\mathrm{pH}=7$. This performance exceeds that of several previously reported two-dimensional catalysts, positioning penta-PdTe$_2$ as a superior candidate for sustainable, solar-driven hydrogen production.

cond-mat.mtrl-sci↗

arXiv2023

Coherent Tunneling and Strain Sensitivity of an All Heusler Alloy Magnetic Tunneling Junction: A First-Principles Study

Half-metallic Co-based full Heusler alloys have captured considerable attention of the researchers in the realm of spintronic applications, owing to their remarkable characteristics such as exceptionally high spin polarization at Fermi level, ultra-low Gilbert damping, and high Curie temperature. In this comprehensive study, employing density functional theory, we delve into the stability and electron transport properties of a magnetic tunneling junction (MTJ) comprising a Co$_2$MnSb/HfIrSb interface. Utilizing a standard model given by Julliere, we estimate the tunnel magnetoresistance (TMR) ratio of this heterojunction under external electric field, revealing a significantly high TMR ratio (500%) that remains almost unaltered for electric field magnitudes up to 0.5 V/A. In-depth investigation of K-dependent majority spin transmissions uncovers the occurrence of coherent tunneling for the Mn-Mn/Ir interface, particularly when a spacer layer beyond a certain thickness is employed. Additionally, we explore the impact of bi-axial strain on the MTJ by varying the in-plane lattice constants between -4% and +4%. Our spin-dependent transmission calculations demonstrate that the Mn-Mn/Ir interface manifests strain-sensitive transmission properties under both compressive and tensile strain, and yields a remarkable three-fold increase in majority spin transmission under tensile strain conditions. These compelling outcomes place the Co2MnSb/HfIrSb junction among the highly promising candidates for nanoscale spintronic devices, emphasizing the potential significance of the system in the advancement of the field.

physics.app-ph↗

arXiv2023

Photocatalytic Properties of Anisotropic $β$-PtX$_2$ (X= S, Se) and Janus $β$-PtSSe monolayers

The highly efficient photocatalytic water splitting to produce clean energy requires novel semiconductor materials to achieve high solar-to-hydrogen energy conversion efficiency. Herein, the photocatalytic properties of anisotropic $β$-PtX$_2$ (X=S, Se) and Janus $β$-PtSSe monolayers are investigated based on density functional theory. Small cleavage energy for \{beta}-PtS2 (0.44 J/m2) and $β$-PtSe$_2$ (0.40 J/m$^2$) endorses the possibility of their mechanical exfoliation from respective layered bulk material. The calculated results find \{beta}-PtX2 monolayers to have an appropriate bandgap (~1.8-2.6 eV) enclosing the water redox potential, light absorption coefficients (~104 cm$^{-1}$), and excitons binding energy (~0.5-0.7 eV), which facilitates excellent visible-light driven photocatalytic performance. Remarkably, an inherent structural anisotropy leads to the anisotropic and high carrier mobility (up to ~5 x 10$^3$ cm$^2$ V$^{-1}$ S$^{-1}$) leading to fast transport of photogenerated carriers. Notably, the small required external potential to derive hydrogen evolution reaction and oxygen evolution reaction processes with an excellent solar-to-hydrogen energy conversion efficiency of $β$-PtSe$_2$ (~16%) and $β$-PtSSe (~18%) makes them promising candidates for solar water splitting applications.

cond-mat.mtrl-sci↗

arXiv2021

Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields

The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks include computational feasibility, reliability, and cost. We introduce a method for reactive molecular dynamics simulations using a clean replacement of non-reactive classical harmonic bond potentials with reactive, energy-conserving Morse potentials, called the Reactive INTERFACE Force Field (IFF-R). IFF-R is compatible with force fields for organic and inorganic compounds such as IFF, CHARMM, PCFF, OPLS-AA, and AMBER. Bond dissociation is enabled by three interpretable Morse parameters per bond type and zero energy upon disconnect. Use cases for bond breaking in molecules, failure of polymers, carbon nanostructures, proteins, composite materials, and metals are shown. The simulation of bond forming reactions was included via template-based methods. IFF-R maintains the accuracy of the corresponding non-reactive force fields and is about 30 times faster than prior reactive simulation methods.

cond-mat.stat-mech↗

arXiv2018

Monolayer, Bilayer and Heterostructures of Green Phosphorene for Water Splitting and Photovoltaics

We report the results of density functional theory (DFT) based calculations on monolayer and bilayer green phosphorene and their heterostructures with MoSe2. Both monolayer and bilayer green phosphorene are direct band gap semiconductors and possess anisotropic carrier mobility as high as 10^{4} cm^{2}V^{-1}s^{-1}. In bilayers, pressure of about 9 GPa induces the semiconductor-metal transition. Moreover, the band gap depends strongly on the thickness of the films and the external electric field. By employing strain-engineering under suitable solution conditions, monolayer and AC-stacked bilayer green phosphorene offer the band edge alignments which can be used for water splitting. The upper limit of the power conversion efficiencies for monolayer, AB- and AC-stacked bilayer green phosphorene heterostructures with MoSe_{2} is calculated to be 18-21 %. Our results show the possibility of green phosphorene to be used as photocatalytic and photovoltaic material in the energy-related applications.

cond-mat.mtrl-sci↗

arXiv2018

Two Dimensional Allotropes of Arsenene with Wide Range of High and Anisotropic Carrier Mobility

Considering the rapid development of experimental techniques for fabricating 2D materials in recent years, various monolayers are expected to be experimentally realized in the near future. Motivated by the recent research activities focused on the honeycomb arsenene monolayers, stability and carrier mobility of non-honeycomb and porous allotropic arsenene are determined using first principles calculations. In addition to five honeycomb structures of arsenene, a total of eight other structures are considered in this study. An extensive analysis comprising energetics, phonon spectra and mechanical properties confirms that these structures are energetically and dynamically stable. All these structures are semiconductors with a broad range of band gap varying from ~1 eV to ~2.5 eV. Significantly, these monolayer allotropes possess anisotropic carrier mobilities as high as several hundred cm^{2}V^{-1}s^{-1} which is comparable with the well-known 2D materials such as black phosphorene and monolayer MoS_{2}. Combining such broad band gaps and superior carrier mobilities, these monolayer allotropes can be promising candidates for the superior performance of the next generation nanoscale devices. We further explore these monolayer allotropes for photocatalytic water splitting and find that arsenene monolayers have potential for usage as visible light driven photocatalytic water splitting.

cond-mat.mtrl-sci↗

arXiv2018

Stability and Carrier Transport Properties of Phosphorene Based Polymorphic Nanoribbons

A few-layer black phosphorene has recently gained significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective mass approximation together with density functional theory to investigate their structural, mechanical and electronic properties. The results show that stability of PNRs strongly depends on the direction along which they can be cut from 2D counterpart. PNRs also exhibit a wide range of line stiffness ranging from 6x10^10 eV/m to 18x10^11 eV/m which has little dependence on the edge passivation. Likewise, the calculated electronic properties of PNRs display them to be either narrow-gap semiconductor (Eg < 1 eV) or wide-gap semiconductor (Eg > 1 eV). The carrier mobility of PNRs is found to be comparable to that of the black phosphorene. Some of the PNRs show n-type (p-type) semiconducting character owing to their higher electron (hole) mobility. Passivation of the edges leads to n-type <-> p-type transition in many of the PNRs considered. The predicted novel characteristics of PNRs with a wide range of mechanical and electronic properties make PNRs to be potentially suitable for the use in nanoscale devices.

cond-mat.mtrl-sci↗

arXiv2017

Tunnelling Characteristics of Stone-Wales Defects in Monolayers of Sn and Group-V Elements

Topological defects in ultrathin layers are often formed during synthesis and processing, thereby, strongly influencing their electronic properties . In this paper, we investigate the role of Stone-Wales (SW) defects in modifying the electronic properties of the monolayers of Sn and group-V elements. The calculated results find the electronic properties of stanene (monolayer of Sn atoms) to be strongly dependent on the concentration of SW-defects e.g., defective stanene has nearly zero band gap (~ 0.03 eV) for the defect concentration of 2.2 x 10^13 cm^-2 which opens up to 0.2 eV for the defect concentration of 3.7 x 10^13 cm^-2. In contrast, SW-defects appear to induce conduction states in the semiconducting monolayers of group-V elements. These conduction states act as channels for electron tunnelling, and the calculated tunnelling characteristics show the highest differential conductance for the negative bias with the asymmetric current-voltage characteristics. On the other hand, the highest differential conductance was found for the positive bias in stanene. Simulated STM topographical images of stanene and group-V monolayers show distinctly different features in terms of their cross-sectional views and distance-height profiles which can serve as fingerprints to identify the topological defects in the monolayers of group-IV and group-V elements in experiments.

cond-mat.mtrl-sci↗

arXiv2016

Carbon Phosphide Monolayer with Superior Carrier Mobility

Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of carbon phosphide (CP) monolayer consisted of sp2 hybridized C atoms and sp3 hybridized P atoms in hexagonal networks. Two of the phases, referred to as α-CP and \b{eta}-CP with puckered and buckled surfaces, respectively are semiconducting with highly anisotropic electronic and mechanical properties. More remarkably, they have lightest electrons and holes among the known 2D semiconductors, yielding superior carrier mobility. The γ-CP has a distorted hexagonal network and exhibits a semi-metallic behavior with Dirac cones. These theoretical findings suggest the binary CP monolayer to be yet unexplored 2D materials holding great promises for applications in high-performance electronics and optoelectronics.

cond-mat.mtrl-sci↗

arXiv2015

Atomic level understanding of site-specific interactions in Polyaniline/TiO2 composite

The results of spin-polarized density functional theory calculations find that band gap engineering can be achieved by site-specific interactions in a composite consisting of polyaniline and TiO2 nanoparticles. Interactions in the composite matrix are found to be mediated by Ti atoms inducing dependency of location of the conduction band minimum on the polyaniline site which is being probed by TiO2. This dependency is due to subtle changes in the nature of valance or conduction states near Fermi level introduced by the interacting matrix sites. The results therefore suggest that optimization of the synthesis parameters at atomic level can be an effective way to improve performance of a photovoltaic device based on PAni- TiO2 composite.

cond-mat.mtrl-sci↗

arXiv2015

Out-of-plane structural flexibility of phosphorene

Phosphorene has been rediscovered recently, establishing itself as one of the most promising two dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this letter, the buckling and its effect on the electronic properties in phosphorene are investigated by using molecular dynamics simulations and complemented by density functional theory calculations. We find that phosphorene shows superior out-of-plane structural flexibility along the armchair direction, which allows the formation of buckling with large curvatures, while the buckling along the zigzag direction will break its structure integrity at large curvatures. The semiconducting and direct band gap nature are retained with buckling along the armchair direction; the band gap decreases and transforms to an indirect band gap with buckling along the zigzag direction. The structural flexibility and electronic robustness along the armchair direction facilitate the fabrication of devices with complex shapes, such as folded phosphorene and phosphorene nano-scrolls, thereby offering new possibilities for the application of phosphorene in flexible electronics and optoelectronics.

cond-mat.mtrl-sci↗

arXiv2015

Degradation of Phosphorene in Air: Understanding at Atomic Level

Phosphorene is a promising two dimensional (2D) material with a direct band gap, high carrier mobility, and anisotropic electronic properties. Phosphorene-based electronic devices, however, are found to degrade upon exposure to air. In this paper, we provide an atomic level understanding of stability of phosphorene in terms of its interaction with O2 and H2O. The results based on density functional theory together with first principles molecular dynamics calculations show that O2 could spontaneously dissociate on phosphorene at room temperature. H2O will not strongly interact with pristine phosphorene, however, an exothermic reaction could occur if phosphorene is first oxidized. The pathway of oxidation first followed by exothermic reaction with water is the most likely route for the chemical degradation of the phosphorene-based devices in air.

cond-mat.mtrl-sci↗

arXiv2015

Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes

Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic properties of 2D antimony (Sb), antimonene. Our calculations show that free-standing α and \b{eta} allotropes of antimonene are stable and semiconducting. The α-Sb has a puckered structure with two atomic sub-layers and \b{eta}-Sb has a buckled hexagonal lattice. The calculated Raman spectra and STM images have distinct features thus facilitating characterization of both allotropes. The \b{eta}-Sb has nearly isotropic mechanical properties while α-Sb shows strongly anisotropic characteristics. An indirect-direct band gap transition is expected with moderate tensile strains applied to the monolayers, which opens up the possibility of their applications in optoelectronics.

physics.comp-ph↗

arXiv2015

Raman and Infrared spectra of (BaF2)n (n=1-6) clusters

The vibrational properties of alkaline-earth metal fluoride clusters (BaF2)n (n=1-6) are investigated in the framework of density functional theory. The calculated Raman and Infrared (IR) spectra reveals shift in Raman and IR peak position towards lower frequency region with the increase in the cluster size. Further the calculated spectra have been compared with the experimental vibrational spectra of bulk BaF2 crystal. Even though the smaller size cluster lacks translational symmetry, the structural and vibrational characteristic of (BaF2)5-6 are nearer to bulk counterpart.

cond-mat.mes-hall↗

arXiv2015

Effects of extrinsic point defects in phosphorene: B, C, N, O and F Adatoms

Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp3 bonds of phosphorene, and reside at the interstitial sites in the 2D lattice by forming sp2 bonds with the native atoms. On the other hand, N, O and F, which are more electronegative than P, prefer the surface sites by attracting the lone pairs of phosphorene. B, N and F adsorption will also introduce local magnetic moment to the lattice. Moreover, B, C, N and F adatoms will modify the band gap of phosphorene yielding metallic transverse tunneling characters. Oxygen does not modify the band gap of phosphorene, and a diode like tunneling behavior is observed. Our results therefore offer a possible route to tailor the electronic and magnetic properties of phosphorene by the adatom functionalization, and provide the physical insights of the environmental sensitivity of phosphorene, which will be helpful to experimentalists in evaluating the performance and aging effects of phosphorene-based electronic devices.

physics.chem-ph↗

arXiv2015

Novel 2D Silica Monolayers with Tetrahedral and Octahedral Configurations

Free-standing and well-ordered two-dimensional (2D) silica monolayers with tetrahedral (T-silica) and octahedral (O-silica) building blocks are found to be stable by first principles calculations; T-silica is formed by corner-sharing SiO4 tetrahedrons in a rectangular network and O-silica consists of edge-sharing SiO6 octahedrons. Moreover, the insulating O-silica is the strongest silica monolayer, and can therefore act as a supporting substrate for nanostructures in sensing and catalytic applications. Nanoribbons of T-silica are metallic while those of O-silica have band gaps regardless of the chirality. We find the interaction of O-silica with graphene to be weak suggesting the possibility of its use as a monolayer dielectric material for graphene-based devices. Considering that the six-fold coordinated silica exists at high pressure in the bulk phase, the prediction of a small energy difference of O-silica with the synthesized silica bilayer together with the thermal stability at 1000 K suggest that synthesis of O-silica can be achieved in experiments.

cond-mat.mtrl-sci↗

arXiv2014

Phosphorene Oxide: Stability and electronic properties of a novel 2D material

Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an alternative route to synthesis of phosphorene. In this letter, we investigate physical and chemical properties of the phosphorene oxide including its formation by the oxygen adsorption on the bare phosphorene. Analysis of the phonon dispersion curves finds stoichiometric and non-stoichiometric oxide configurations to be stable at ambient conditions, thus suggesting that the oxygen absorption may not degrade the phosphorene. The nature of the band gap of the oxides depends on the degree of the functionalization of phosphorene; indirect gap is predicted for the non-stoichiometric configurations whereas a direct gap is predicted for the stoichiometric oxide. Application of the mechanical strain and external electric field leads to tunability of the band gap of the phosphorene oxide. In contrast to the case of the bare phosphorene, dependence of the diode-like asymmetric current-voltage response on the degree of stoichiometry is predicted for the phosphorene oxide.

cond-mat.mtrl-sci↗

arXiv2013

Optical Properties and Raman Studies of Partially Edge Terminated Vertically Aligned Nanocrystalline MoS2 Thin Film

The optical and vibrational properties of nanocrystalline thin films of MoS2, comprised of a mixture of edge terminated vertically aligned (ETVA) and (001)-oriented regions, on large insulating substrates are reported. From high resolution transmission electron microscopy (HRTEM), the average size of ETVA nanocrystals were ~5 nm and each nanocrystal consisted of only 3 to 5 monolayers of MoS2. The films were highly transparent (~80%) but the percent of transmittance decreased as the energy of the incident light approached to the band gap. Additionally, weak excitonic peaks were observed both in the absorption and transmission spectra. The room temperature Raman study showed that both the E12g and A1g modes were significantly broader, and a few additional Raman modes were observed when compared to bulk MoS2. The broadening of the A1g mode was analyzed using the phonon-confinement model and the calculated particle size was in good agreement with TEM observations. Moreover, the temperature coefficient of the A1g mode was estimated from the temperature dependent Raman studies.

cond-mat.mes-hall↗