arXiv subjects

Mahesh R. Neupane

Publications and source records attributed to Mahesh R. Neupane.

18 recordsLinked to original sources

arXiv2025

Interface Structure and Electronic Properties in Cubic Boron Nitride - Diamond Heterostructures

Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency electronic devices. However, the realization of this heterointerface has been limited by challenging growth conditions and insufficient understanding of interfacial properties. In this work, we employ density-functional theory to investigate the structural and electronic properties of diamond/cBN heterostructures as a function of interfacial stoichiometry, cBN thickness, and surface termination and passivation. Formation energies and interfacial bond lengths reveal that boron-terminated heterojunctions are the most stable while abrupt nitrogen-terminated heterojunctions are least stable, but can be stabilized by carbon-mixing. Bandstructures are computed for the heterostructures using hybrid functionals, where we find the abrupt boron-terminated and nitrogen-terminated heterojunctions exhibit $p$-type and $n$-type conductivity, respectively, while carbon-mixed heterojunctions retain wide insulating bandgaps ($4.2-4.4$ eV). The effective masses of the abrupt interfaces are found to vary strongly with stoichiometry. Intriguingly, charge analysis reveals two-dimensional electron or hole gas regions with ultra-high densities on the order of $10^{14}$ cm$^{-2}$, with distinct spatial localization on either side of the interface. Band alignments show type-I and type-II band offsets tunable by interfacial composition. Further analysis of the band alignments reveals that the diamond valence bands consistently lie above the cBN valence bands by $0.25-2.1$ eV. Interestingly, the interface termination type switches the relative conduction band position of diamond relative to the cBN conduction band, exhibiting a type-I to type-II band alignment transition...

cond-mat.mtrl-sci↗

arXiv2024

Thermal boundary conductance of metal diamond interfaces predicted by machine learning interatomic potentials

Thermal boundary conductance (TBC) across metal diamond interfaces plays a critical role in the thermal management of future diamond based ultrawide bandgap semiconductor devices. Molecular dynamics is a sophisticated method to predict TBC but is limited by the lack of reliable potential describing metal diamond interfaces. In this work, we report the development of machine learning interatomic potentials and the prediction of TBCs of several technologically promising metal diamond interfaces using nonequilibrium molecular dynamics. The predicted TBCs of Al, Zr, Mo, and Au-diamond interfaces are approximately 316, 88, 52, and 55 MW/m2K, respectively, after quantum corrections. The corresponding thermal boundary resistances are equivalent to 0.8 μm thick of Al, 1.4 μm Mo, 0.3 μm Zr, and 5.3 μm Au, respectively. We also find that the conventional simple models, such as the acoustic mismatch model and diffuse mismatch model, even including the full-band phonon dispersion from first principles, largely misestimate the TBC values because of their inability to include inelastic transmission as well as interfacial structural and bonding details. The quantum-corrected TBC values for the metal diamond interfaces correlate well with the quantum corrected phonon specific heat of metals, instead of diamond. Additionally, our comparative analysis of Debye temperature and elastic modulus in these systems reveals that the former parameter correlates more strongly with the TBC than the latter. These low TBC values need to be considered in future diamond based semiconductor devices.

cond-mat.mtrl-sci↗

arXiv2024

Evolution of Berry Phase and Half-Metallicity in Cr$_2$Te$_3$ in Response to Strain, Filling, Thickness, and Surface Termination

Cr$_2$Te$_3$ is a ferromagnetic, quasi-two-dimensional layered material with perpendicular magnetic anisotropy, strong spin-orbit coupling, and non-trivial band topology. The non-trivial topology results in an intrinsic anomalous Hall conductivity (AHC) that switches sign under filling and biaxial strain. Thin films can exhibit half metallicity. Using density functional theory combined with maximally localized Wannier functions, we reveal the physical origins of the sensitivity of the sign of the AHC to strain and filling, and we determine the effect of surface termination on the half metallicity. We find that thin films terminated on the Te layers are the most energetically stable, but only the thin films terminated on both sides with the partially occupied Cr layers are half metals. In bulk Cr$_2$Te$_3$, the sensitivity of the sign of the AHC to strain and filling results from the complex Fermi surface comprised of three bands. Filling of local minima and bands near anti-crossings alters the local Berry curvature consistent with the negative to positive switching of the AHC. Similarly, strain depopulates a local minimum, shifts a degenerate point closer to the Fermi energy, and causes two spin-orbit split bands to reverse their order. These findings provide a physical understanding of the evolution of the Berry phase, AHC, and half-metallicity in Cr$_2$Te$_3$.

cond-mat.mtrl-sci↗

arXiv2023

Non-linear optics at twist interfaces in h-BN/SiC heterostructures

Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between the layers must be precisely controlled and the layers have to be single crystalline with uniform atomic ordering. Here, we suggest an alternative, simple and scalable approach where nanocrystalline two-dimensional (2D) film on three-dimensional (3D) substrates yield twisted-interface-dependent properties. Ultrawide-bandgap hexagonal boron nitride (h-BN) thin films are directly grown on high in-plane lattice mismatched wide-bandgap silicon carbide (4H-SiC) substrates to explore the twist-dependent structure-property correlations. Concurrently, nanocrystalline h-BN thin film shows strong non-linear second-harmonic generation and ultra-low cross-plane thermal conductivity at room temperature, which are attributed to the twisted domain edges between van der Waals stacked nanocrystals with random in-plane orientations. First-principles calculations based on time-dependent density functional theory manifest strong even-order optical nonlinearity in twisted h-BN layers. Our work unveils that directly deposited 2D nanocrystalline thin film on 3D substrates could provide easily accessible twist-interfaces, therefore enabling a simple and scalable approach to utilize the 2D-twistronics integrated in 3D material devices for next-generation nanotechnology.

cond-mat.mtrl-sci↗

arXiv2023

Unravelling the room temperature growth of two-dimensional h-BN nanosheets for multifunctional applications

Room temperature growth of two-dimensional van der Waals (2D-vdW) materials is indispensable for state-of-the-art nanotechnology. The low temperature growth supersedes the requirement of elevated growth temperature accompanied with high thermal budgets. Moreover, for electronic applications, low or room temperature growth reduces the possibility of intrinsic film-substrate interfacial thermal diffusion related deterioration of functional properties and consequent device performance. Here, we demonstrated the growth of ultrawide-bandgap boron nitride (BN) at room temperature by using the pulsed laser deposition (PLD) process and demonstrated various functionalities for potential applications. Comprehensive chemical, spectroscopic and microscopic characterization confirms the growth of ordered nanosheet-like hexagonal BN. Functionally, nanosheets show hydrophobicity, high lubricity (low coefficient of friction), low refractive index within the visible to near-infrared wavelength range, and room temperature single-photon quantum emission. Our work unveils an important step that brings a plethora of applications potential for room temperature grown h-BN nanosheets as it can be feasible on any given substrate, thus creating a scenario for h-BN on demand at frugal thermal budget.

physics.app-ph↗

arXiv2023

Structural, optical, and thermal properties of BN thin films grown on diamond via pulsed laser deposition

Heterostructures based on ultrawide-bandgap (UWBG) semiconductors (bandgap >4.0 eV), boron nitride (BN) and diamond are important for next-generation high-power electronics. However, in-situ hetero-epitaxy of BN/diamond or vice-versa remains extremely challenging, due to their non-trivial growth kinetics. Here, we have grown BN thin film on (100) single crystal diamond by pulsed laser deposition and investigated its structural and magnetic properties, optical refractive index, and thermal conductivity. Structural characterizations confirm the mixed (stable hexagonal and metastable cubic) phase growth. Film shows diamagnetic behavior at room temperature. It displays anisotropic refractive index within the visible-to-near-infrared wavelength range. The room temperature cross-plane thermal conductivity of BN is ~1.53 W/(mK), and the thermal conductance of the BN/diamond interface is ~20 MW/(m2K). Our findings are useful for various device related applications based on UWBG BN/diamond heterostructures.

physics.app-ph↗

arXiv2023

Structural, electronic, and magnetic properties of CrTe2

Two-dimensional chromium ditelluride (CrTe2) is a promising ferromagnetic layered material that exhibits long-range ferromagnetic ordering in the monolayer limit. The formation energies of the different possible structural phases (1T, 1H, 2H) calculated from density functional theory (DFT) show that the 1T phase is the ground state, and the energetic transition barriers between the phases, calculated by the nudged elastic band method, are large, on the order of 0.5 eV. The self-consistent Hubbard $U$ correction parameters are calculated for all the phases of CrTe$_2$. The calculated magnetic moment of 1T-CrTe$_2$ with $\geq 2$ layers lies in the plane, whereas the magnetic moment of a monolayer is out-of-plane. Band filling and tensile bi-axial strain cause the magnetic moment of a monolayer to switch from out-of-plane to in-plane, and compressive bi-axial strain in a bilayer causes the magnetic moment to switch from in-plane to out-of-plane. The magnetic anisotropy is shown to originate from the large spin orbit coupling (SOC) of the Te atoms and the anisotropy of the exchange coupling constants $J_{xy}$ and $J_z$ in an XXZ type Hamiltonian. Renormalized spin wave theory using experimental values for the magnetic anisotropy energy and Curie temperatures provides a range of values for the nearest neighbor exchange coupling.

cond-mat.mtrl-sci↗

arXiv2023

Phase Stability of Hexagonal/cubic Boron Nitride Nanocomposites

Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still under debate and phase transformations of h-BN/c-BN remain a topic of interest. Here, we investigate the phase stability of 2D/3D h-BN/c-BN nanocomposites and show that the co-existence of two phases can lead to strong non-linear optical properties and low thermal conductivity at room temperature. Furthermore, spark-plasma sintering of the nanocomposite shows complete phase transformation to 2D h-BN with improved crystalline quality, where 3D c-BN grain sizes governs the nucleation and growth kinetics. Our demonstration might be insightful in phase engineering of BN polymorphs based nanocomposites with desirable properties for optoelectronics and thermal energy management applications.

cond-mat.mtrl-sci↗

arXiv2023

Unidirectional domain growth of hexagonal boron nitride thin films

Two-dimensional van der Waals (2D-vdW) layered hexagonal boron nitride (h-BN) has gained tremendous research interest over recent years due to its unconventional domain growth morphology, fascinating properties and application potentials as an excellent dielectric layer for 2D-based nano-electronics. However, the unidirectional domain growth of h-BN thin films directly on insulating substrates remains significantly challenging because of high-bonding anisotropicity and complex growth kinetics than the conventional thin films growth, thus resulting in the formation of randomly oriented domains morphology, and hindering its usefulness in integrated nano-devices. Here, ultra-wide bandgap h-BN thin films are grown directly on low-miscut atomically smooth highly insulating c-plane sapphire substrates (without using any metal catalytic layer) by pulsed laser deposition, showing remarkable unidirectional triangular-shape domains morphology. This unidirectional domain growth is attributed to the step-edge guided nucleation caused by reducing the film-substrate interfacial symmetry and energy, thereby breaking the degeneracy of nucleation sites of random domains, as revealed by the density functional theory (DFT) calculations. Through extensive characterizations, we further demonstrate the excellent single crystal-like functional properties of films. Our findings might pave the way for feasible large-area direct growth of electronic-quality h-BN thin films on insulating substrates for high-performance 2D-electronics, and in addition would be beneficial for hetero engineering of 2D-vdW materials with emergent phenomena.

cond-mat.mtrl-sci↗

arXiv2023

Structural tuning magnetism and topology in a magnetic topological insulator

To date, the most widely-studied quantum anomalous Hall insulator (QAHI) platform is achieved by dilute doping of magnetic ions into thin films of the alloyed tetradymite topological insulator (TI) (Bi$_{1-x}$Sb$_x$)$_2$Te$_3$ (BST). In these films, long-range magnetic ordering of the transition metal substituants opens an exchange gap $Δ$ in the topological surface states, stabilizing spin-polarized, dissipationless edge channels with a nonzero Chern number $\mathcal{C}$. The long-range ordering of the spatially separated magnetic ions is itself mediated by electronic states in the host TI, leading to a sophisticated feedback between magnetic and electronic properties. Here we present a study of the electronic and magnetic response of a BST-based QAHI system to structural tuning via hydrostatic pressure. We identify a systematic closure of the topological gap under compressive strain accompanied by a simultaneous enhancement in the magnetic ordering strength. Combining these experimental results with first-principle calculations we identify structural deformation as a strong tuning parameter to traverse a rich topological phase space and modify magnetism in the magnetically doped BST system.

cond-mat.mes-hall↗

arXiv2022

Low power In Memory Computation with Reciprocal Ferromagnet/Topological Insulator Heterostructures

The surface state of a 3D topological insulator (3DTI) is a spin-momentum locked conductive state, whose large spin hall angle can be used for the energy-efficient spin orbit torque based switching of an overlying ferromagnet (FM). Conversely, the gated switching of the magnetization of a separate FM in or out of the TI surface plane, can turn on and off the TI surface current. The gate tunability of the TI Dirac cone gap helps reduce its sub-threshold swing. By exploiting this reciprocal behaviour, we can use two FM/3DTI heterostructures to design a 1-Transistor 1-magnetic tunnel junction random access memory unit (1T1MTJ RAM) for an ultra low power Processing-in-Memory (PiM) architecture. Our calculation involves combining the Fokker-Planck equation with the Non-equilibrium Green Function (NEGF) based flow of conduction electrons and Landau-Lifshitz-Gilbert (LLG) based dynamics of magnetization. Our combined approach allows us to connect device performance metrics with underlying material parameters, which can guide proposed experimental and fabrication efforts.

cond-mat.mes-hall↗

arXiv2022

Strain-tunable Berry curvature in quasi-two-dimensional chromium telluride

Magnetic transition metal chalcogenides form an emerging platform for exploring spin-orbit driven Berry phase phenomena owing to the nontrivial interplay between topology and magnetism. Here we show that the anomalous Hall effect in pristine Cr2Te3 thin films manifests a unique temperature-dependent sign reversal at nonzero magnetization, resulting from the momentum-space Berry curvature as established by first-principles simulations. The sign change is strain tunable, enabled by the sharp and well-defined substrate/film interface in the quasi-two-dimensional Cr2Te3 epitaxial films, revealed by scanning transmission electron microscopy and depth-sensitive polarized neutron reflectometry. This Berry phase effect further introduces hump-shaped Hall peaks in pristine Cr2Te3 near the coercive field during the magnetization switching process, owing to the presence of strain-modulated magnetic domains. The versatile interface tunability of Berry curvature in Cr2Te3 thin films offers new opportunities for topological electronics.

cond-mat.mtrl-sci↗

arXiv2022

Properties and device performance of BN thin films grown on GaN by pulsed laser deposition

Wide and ultrawide-bandgap semiconductors lie at the heart of next-generation high-power, high-frequency electronics. Here, we report the growth of ultrawide-bandgap boron nitride (BN) thin films on wide-bandgap gallium nitride (GaN) by pulsed laser deposition. Comprehensive spectroscopic (core level and valence band XPS, FTIR, Raman) and microscopic (AFM and STEM) characterizations confirm the growth of BN thin films on GaN. Optically, we observed that BN/GaN heterostructure is second-harmonic generation active. Moreover, we fabricated the BN/GaN heterostructure-based Schottky diode that demonstrates rectifying characteristics, lower turn-on voltage, and an improved breakdown capability (234 V) as compared to GaN (168 V), owing to the higher breakdown electrical field of BN. Our approach is an early step towards bridging the gap between wide and ultrawide-bandgap materials for potential optoelectronics as well as next-generation high-power electronics.

physics.app-ph↗

arXiv2022

Stability of Oxygenated Groups on Pristine and Defective Diamond Surfaces

The surface functionalization of diamond has been extensively studied through a variety of techniques, such as oxidation. Several oxygen groups have been correspondingly detected on the oxidized diamond, such as COC (ester), CO (ketonic), and COH (hydroxyl). However, the composition and relative concentration of these groups on diamond surfaces can be affected by the type of oxygenation treatment and the diamond surface quality. To investigate the stability of the oxygenated groups at specific diamond surfaces, we evaluated through fully atomistic reactive molecular mechanics (FARMM) simulations, using the ReaxFF force field, the formation energies of CO, COC, and COH groups on pristine and defective diamond surfaces (110), (111), and (311). According to our findings, the COH group has the lowest formation energy on a perfect (110) surface, while the COC is favored on a defective surface. As for the (111) surface, the COC group is the most stable for both pristine and defective surfaces. Similarly, COC group is also the most stable one on the defective/perfect (311) surface. In this way, our results suggest that if in a diamond film the (110) surface is the major exposed facet, the most adsorbed oxygen group could be either COH or COC, in which the COC would depend on the level of surface defects.

cond-mat.mtrl-sci↗

arXiv2021

A Reactive Molecular Dynamics Study of Hydrogenation on Diamond Surfaces

Hydrogenated diamond has been regarded as a promising material in electronic device applications, especially in field-effect transistors (FETs). However, the quality of diamond hydrogenation has not yet been established, nor has the specific orientation that would provide the optimum hydrogen coverage. In addition, most theoretical work in the literature use models with 100% hydrogenated diamond surfaces to study electronic properties, which is far from the experimentally observed hydrogen coverage. In this work, we have carried out a detailed study using fully atomistic reactive molecular dynamics (MD) simulations on low indices diamond surfaces i.e. (001), (013), (110), (113) and (111) to evaluate the quality and hydrogenation thresholds on different diamond surfaces and their possible effects on electronic properties. Our simulation results indicate that the 100% surface hydrogenation in these surfaces is hard to achieve because of the steric repulsion between the terminated hydrogen atoms. Among all the considered surfaces, the (001), (110), and (113) surfaces incorporate a larger number of hydrogen atoms and passivate the surface dangling bonds. Our results on hydrogen stability also suggest that these surfaces with optimum hydrogen coverage are robust under extreme conditions and could provide homogeneous p-type surface conductivity in the diamond surfaces, a key requirement for high-field, high-frequency device applications.

cond-mat.mtrl-sci↗

arXiv2017

Exciton condensate in bilayer transition metal dichalcogenides: strong coupling regime

Exciton condensation in an electron-hole bilayer system of monolayer transition metal dichalcogenides is analyzed at three different levels of theory to account for screening and quasiparticle renormalization. The large effective masses of the transition metal dichalcogenides place them in a strong coupling regime. In this regime, mean field (MF) theory with either an unscreened or screened interlayer interaction predicts a room temperature condensate. Interlayer and intralayer interactions renormalize the quasiparticle dispersion, and this effect is included in a GW approximation. The renormalization reverses the trends predicted from the unscreened or screened MF theories. In the strong coupling regime, intralayer interactions have a large impact on the magnitude of the order parameter and its functional dependencies on effective mass and carrier density.

cond-mat.mes-hall↗

arXiv2017

Opto-Valleytronic Spin Injection in Monolayer MoS2/Few-Layer Graphene Hybrid Spin Valves

Two dimensional (2D) materials provide a unique platform for spintronics and valleytronics due to the ability to combine vastly different functionalities into one vertically-stacked heterostructure, where the strengths of each of the constituent materials can compensate for the weaknesses of the others. Graphene has been demonstrated to be an exceptional material for spin transport at room temperature, however it lacks a coupling of the spin and optical degrees of freedom. In contrast, spin/valley polarization can be efficiently generated in monolayer transition metal dichalcogenides (TMD) such as MoS2 via absorption of circularly-polarized photons, but lateral spin or valley transport has not been realized at room temperature. In this letter, we fabricate monolayer MoS2/few-layer graphene hybrid spin valves and demonstrate, for the first time, the opto-valleytronic spin injection across a TMD/graphene interface. We observe that the magnitude and direction of spin polarization is controlled by both helicity and photon energy. In addition, Hanle spin precession measurements confirm optical spin injection, spin transport, and electrical detection up to room temperature. Finally, analysis by a one-dimensional drift-diffusion model quantifies the optically injected spin current and the spin transport parameters. Our results demonstrate a 2D spintronic/valleytronic system that achieves optical spin injection and lateral spin transport at room temperature in a single device, which paves the way for multifunctional 2D spintronic devices for memory and logic applications.

cond-mat.mes-hall↗

arXiv2016

Interlayer Transport through a Graphene / Rotated-Boron-Nitride / Graphene Heterostructure

Interlayer electron transport through a graphene / hexagonal boron-nitride (h-BN) / graphene heterostructure is strongly affected by the misorientation angle $θ$ of the h-BN with respect to the graphene layers with different physical mechanisms governing the transport in different regimes of angle, Fermi level, and bias. The different mechanisms and their resulting signatures in resistance and current are analyzed using two different models, a tight-binding, non-equilibrium Green function model and an effective continuum model, and the qualitative features resulting from the two different models compare well. In the large-angle regime ($θ> 4^\circ$), the change in the effective h-BN bandgap seen by an electron at the $K$ point of the graphene causes the resistance to monotonically increase with angle by several orders of magnitude reaching a maximum at $θ= 30^\circ$. It does not affect the peak-to-valley current ratios in devices that exhibit negative differential resistance. In the small-angle regime ($θ< 4^\circ$), Umklapp processes open up new conductance channels that manifest themselves as non-monotonic features in a plot of resistance versus Fermi level that can serve as experimental signatures of this effect. For small angles and high bias, the Umklapp processes give rise to two new current peaks on either side of the direct tunneling peak.

cond-mat.mtrl-sci↗