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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Molecular dynamics study on condensation/evaporation coefficients of chain molecules at liquid–vapor interface

The structure and thermodynamic properties of the liquid–vapor interface are of fundamental interest for numerous technological implications. For simple molecules, e.g., argon and water, the molecular condensation/evaporation behavior depends strongly on their translational motion and the system temperature. Existing molecular dynamics (MD) results are consistent with the theoretical predictions based on the assumption that the liquid and vapor states in the vicinity of the liquid–vapor interface are isotropic. Additionally, similar molecular condensation/evaporation characteristics have been found for long-chain molecules, e.g., dodecane. It is unclear, however, whether the isotropic assumption is valid and whether the molecular orientation or the chain length of the molecules affects the condensation/evaporation behavior at the liquid–vapor interface. In this study, MD simulations were performed to study the molecular condensation/evaporation behavior of the straight-chain alkanes, i.e., butane, octane, and dodecane, at the liquid–vapor interface, and the effects of the molecular orientation and chain length were investigated in equilibrium systems. The results showed that the condensation/evaporation behavior of chain molecules primarily depends on the molecular translational energy and the surface temperature and is independent of the molecular chain length. Furthermore, the orientation at the liquid–vapor interface was disordered when the surface temperature was sufficiently higher than the triple point and had no significant effect on the molecular condensation/evaporation behavior. The validity of the isotropic assumption was confirmed, and we conclude that the condensation/evaporation coefficients can be predicted by the liquid-to-vapor translational length ratio, even for chain molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Impact of La{sub 2}O{sub 3} interfacial layers on InGaAs metal-oxide-semiconductor interface properties in Al{sub 2}O{sub 3}/La{sub 2}O{sub 3}/InGaAs gate stacks deposited by atomic-layer-deposition

We examine the electrical properties of atomic layer deposition (ALD) La{sub 2}O{sub 3}/InGaAs and Al{sub 2}O{sub 3}/La{sub 2}O{sub 3}/InGaAs metal-oxide-semiconductor (MOS) capacitors. It is found that the thick ALD La{sub 2}O{sub 3}/InGaAs interface provides low interface state density (D{sub it}) with the minimum value of ∼3 × 10{sup 11} cm{sup −2} eV{sup −1}, which is attributable to the excellent La{sub 2}O{sub 3} passivation effect for InGaAs surfaces. It is observed, on the other hand, that there are a large amount of slow traps and border traps in La{sub 2}O{sub 3}. In order to simultaneously satisfy low D{sub it} and small hysteresis, the effectiveness of Al{sub 2}O{sub 3}/La{sub 2}O{sub 3}/InGaAs gate stacks with ultrathin La{sub 2}O{sub 3} interfacial layers is in addition evaluated. The reduction of the La{sub 2}O{sub 3} thickness to 0.4 nm in Al{sub 2}O{sub 3}/La{sub 2}O{sub 3}/InGaAs gate stacks leads to the decrease in hysteresis. On the other hand, D{sub it} of the Al{sub 2}O{sub 3}/La{sub 2}O{sub 3}/InGaAs interfaces becomes higher than that of the La{sub 2}O{sub 3}/InGaAs ones, attributable to the diffusion of Al{sub 2}O{sub 3} through La{sub 2}O{sub 3} into InGaAs and resulting modification of the La{sub 2}O{sub 3}/InGaAs interface structure. As a result of the effective passivation effect of La{sub 2}O{sub 3} on InGaAs, however, the Al{sub 2}O{sub 3}/10 cycle (0.4 nm) La{sub 2}O{sub 3}/InGaAs gate stacks can realize still lower D{sub it} with maintaining small hysteresis and low leakage current than the conventional Al{sub 2}O{sub 3}/InGaAs MOS interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Correlation of interface states/border traps and threshold voltage shift on AlGaN/GaN metal-insulator-semiconductor high-electron-mobility transistors

In this paper, three electrical techniques (frequency dependent conductance analysis, AC transconductance (AC-g{sub m}), and positive gate bias stress) were used to evaluate three different gate dielectrics (Plasma-Enhanced Atomic Layer Deposition Si{sub 3}N{sub 4}, Rapid Thermal Chemical Vapor Deposition Si{sub 3}N{sub 4}, and Atomic Layer Deposition (ALD) Al{sub 2}O{sub 3}) for AlGaN/GaN Metal-Insulator-Semiconductor High-Electron-Mobility Transistors. From these measurements, the interface state density (D{sub it}), the amount of border traps, and the threshold voltage (V{sub TH}) shift during a positive gate bias stress can be obtained. The results show that the V{sub TH} shift during a positive gate bias stress is highly correlated to not only interface states but also border traps in the dielectric. A physical model is proposed describing that electrons can be trapped by both interface states and border traps. Therefore, in order to minimize the V{sub TH} shift during a positive gate bias stress, the gate dielectric needs to have a lower interface state density and less border traps. However, the results also show that the commonly used frequency dependent conductance analysis technique to extract D{sub it} needs to be cautiously used since the resulting value might be influenced by the border traps and, vice versa, i.e., the g{sub m} dispersion commonly attributed to border traps might be influenced by interface states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structural, mechanical and electronic properties of in-plane 1T/2H phase interface of MoS{sub 2} heterostructures

Two-dimensional (2D) molybdenum disulfide (MoS{sub 2}) phase hybrid system composed by 2H and 1T phase is a natural metal/semiconductor heterostructures and promised a wide range of potential applications. Here, we report the first principle investigations on the structural, mechanical and electronic properties of hybrid system with armchair (AC) and zigzag (ZZ) interfaces. The ZZ type 1T/2H interface are more energy favorable than AC type interface with 3.39 eV/nm. Similar with that of bulked 1T MoS{sub 2}, the intrinsic strengths of the heterostructures are lower than that of the bulk 2H, especially for that with ZZ interface. Analysis of density of states shows that the electronic properties gradually transmitted from the metallic 1T phase to the semiconducting 2H phase for the structural abrupt interface. The present theoretical results constitute a useful picture for the 2D electronic devices using current MoS{sub 2} 1T/2H heterostructures and provide vital insights into the other 2D hybrid materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mechanical strength of boron nitride nanotube-polymer interfaces

We investigate the mechanical strength of boron nitride nanotube (BNNT) polymer interfaces by using in situ electron microscopy nanomechanical single-tube pull-out techniques. The nanomechanical measurements show that the shear strengths of BNNT-epoxy and BNNT-poly(methyl methacrylate) interfaces reach 323 and 219 MPa, respectively. Molecular dynamics simulations reveal that the superior load transfer capacity of BNNT-polymer interfaces is ascribed to both the strong van der Waals interactions and Coulomb interactions on BNNT-polymer interfaces. The findings of the extraordinary mechanical strength of BNNT-polymer interfaces suggest that BNNTs are excellent reinforcing nanofiller materials for light-weight and high-strength polymer nanocomposites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Enhancement of magnetoresistance by inserting thin NiAl layers at the interfaces in Co{sub 2}FeGa{sub 0.5}Ge{sub 0.5}/Ag/Co{sub 2}FeGa{sub 0.5}Ge{sub 0.5} current-perpendicular-to-plane pseudo spin valves

We have investigated the effects of insertion of a thin NiAl layer (≤0.63 nm) into a Co{sub 2}FeGa{sub 0.5}Ge{sub 0.5} (CFGG)/Ag interface on the magnetoresistive properties in CFGG/Ag/CFGG current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) pseudo spin valves (PSVs). First-principles calculations of ballistic transmittance clarified that the interfacial band matching at the (001)-oriented NiAl/CFGG interface is better than that at the (001)-Ag/CFGG interface. The insertion of 0.21-nm-thick NiAl layers at the Co{sub 2}FeGa{sub 0.5}Ge{sub 0.5}/Ag interfaces effectively improved the magnetoresistance (MR) output; the observed average and the highest MR ratio (ΔRA) are 62% (25 mΩ μm{sup 2}) and 77% (31 mΩ μm{sup 2}) at room temperature, respectively, which are much higher than those without NiAl insertion. Microstructural analysis using scanning transmission electron microscopy confirmed the existence of thin NiAl layers at the Ag interfaces with only modest interdiffusion even after annealing at 550 °C. The improvement of the interfacial spin-dependent scattering by very thin NiAl insertion can be a predominant reason for the enhancement of the MR output.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Interface modulated currents in periodically proton exchanged Mg doped lithium niobate

Conductivity in Mg doped lithium niobate (Mg:LN) plays a key role in the reduction of photorefraction and is therefore widely exploited in optical devices. However, charge transport through Mg:LN and across interfaces such as electrodes also yields potential electronic applications in devices with switchable conductivity states. Furthermore, the introduction of proton exchanged (PE) phases in Mg:LN enhances ionic conductivity, thus providing tailorability of conduction mechanisms and functionality dependent on sample composition. To facilitate the construction and design of such multifunctional electronic devices based on periodically PE Mg:LN or similar ferroelectric semiconductors, fundamental understanding of charge transport in these materials, as well as the impact of internal and external interfaces, is essential. In order to gain insight into polarization and interface dependent conductivity due to band bending, UV illumination, and chemical reactivity, wedge shaped samples consisting of polar oriented Mg:LN and PE phases were investigated using conductive atomic force microscopy. In Mg:LN, three conductivity states (on/off/transient) were observed under UV illumination, controllable by the polarity of the sample and the externally applied electric field. Measurements of currents originating from electrochemical reactions at the metal electrode–PE phase interfaces demonstrate a memresistive and rectifying capability of the PE phase. Furthermore, internal interfaces such as domain walls and Mg:LN–PE phase boundaries were found to play a major role in the accumulation of charge carriers due to polarization gradients, which can lead to increased currents. The insight gained from these findings yield the potential for multifunctional applications such as switchable UV sensitive micro- and nanoelectronic devices and bistable memristors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Interfacial Dzyaloshinskii-Moriya interaction, surface anisotropy energy, and spin pumping at spin orbit coupled Ir/Co interface

The interfacial Dzyaloshinskii-Moriya interaction (iDMI), surface anisotropy energy, and spin pumping at the Ir/Co interface are experimentally investigated by performing Brillouin light scattering. Contrary to previous reports, we suggest that the sign of the iDMI at the Ir/Co interface is the same as in the case of the Pt/Co interface. We also find that the magnitude of the iDMI energy density is relatively smaller than in the case of the Pt/Co interface, despite the large strong spin-orbit coupling (SOC) of Ir. The saturation magnetization and the perpendicular magnetic anisotropy (PMA) energy are significantly improved due to a strong SOC. Our findings suggest that an SOC in an Ir/Co system behaves in different ways for iDMI and PMA. Finally, we determine the spin pumping effect at the Ir/Co interface, and it increases the Gilbert damping constant from 0.012 to 0.024 for 1.5 nm-thick Co.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Highly strained AlAs-type interfaces in InAs/AlSb heterostructures

Spontaneously formed Al-As type interfaces of the InAs/AlSb system grown by molecular beam epitaxy for quantum cascade lasers were investigated by atomic resolution scanning transmission electron microscopy. Experimental strain profiles were compared to those coming from a model structure. High negative out-of-plane strains with the same order of magnitude as perfect Al-As interfaces were observed. The effects of the geometrical phase analysis used for strain determination were evidenced and discussed in the case of abrupt and huge variations of both atomic composition and bond length as observed in these interfaces. Intensity profiles performed on the same images confirmed that changes of chemical composition are the source of high strain fields at interfaces. The results show that spontaneously assembled interfaces are not perfect but extend over 2 or 3 monolayers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Two symmetric n-type interfaces SrTiO{sub 3}/LaAlO{sub 3} in perovskite: Electronic properties from density functional theory

The first principles study of the (001) two symmetric n-type interfaces between two insulating perovskites, the nonpolar SrTiO{sub 3} (STO), and the polar LaAlO{sub 3} (LAO) was performed. We have analyzed the formation of metallic interface states between the STO and LAO heterointerfaces by using the all-electron full-potential linearized augmented plane-wave approach based on the density functional theory, within the local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the Engel-Vosko GGA (EVGGA) formalism. It has been found that some bands cross the Fermi energy level (E{sub F}), forming a metallic nature of two symmetric n-type 6.5STO/1.5LAO interfaces with density of states at E{sub F}, N(E{sub F}) of about 3.56 (state/eV/unit cell), and bare electronic specific heat coefficient (γ) of about 0.62 mJ/(mol cell K{sup 2}). The electronic band stature and the partial density of states in the vicinity of E{sub F} are mainly originated from Ti1,2,3,4-3dxy orbitals. These bands are responsible for the metallic behavior and the forming of the Fermi surface of the two symmetric n-type 6.5STO/1.5LAO interfaces. To obtain a clear map of the valence band electronic charge density distribution of the two symmetric n-type 6.5STO/1.5LAO interfaces, we have investigated the bond's nature and the interactions between the atoms. It reveals that the charge is attracted towards O atoms as it is clear that the O atoms are surrounded by uniform blue spheres which indicate the maximum charge accumulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Strontium ruthenate–anatase titanium dioxide heterojunctions from first-principles: Electronic structure, spin, and interface dipoles

The epitaxial integration of functional oxides with wide band gap semiconductors offers the possibility of new material systems for electronics and energy conversion applications. We use first principles to consider an epitaxial interface between the correlated metal oxide SrRuO{sub 3} and the wide band gap semiconductor TiO{sub 2}, and assess energy level alignment, interfacial chemistry, and interfacial dipole formation. Due to the ferromagnetic, half-metallic character of SrRuO{sub 3}, according to which only one spin is present at the Fermi level, we demonstrate the existence of a spin dependent band alignment across the interface. For two different terminations of SrRuO{sub 3}, the interface is found to be rectifying with a Schottky barrier of ≈1.3–1.6 eV, in good agreement with experiment. In the minority spin, SrRuO{sub 3} exhibits a Schottky barrier alignment with TiO{sub 2} and our calculated Schottky barrier height is in excellent agreement with previous experimental measurements. For majority spin carriers, we find that SrRuO{sub 3} recovers its exchange splitting gap and bulk-like properties within a few monolayers of the interface. These results demonstrate a possible approach to achieve spin-dependent transport across a heteroepitaxial interface between a functional oxide material and a conventional wide band gap semiconductor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW

Interfaces formed between monolayer transition metal dichalcogenides and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for studying mixed-dimensional molecule-semiconductor heterostructures in general. An accurate characterization of the frontier energy level alignment at these interfaces is key in the fundamental understanding of the charge transfer dynamics between the two photon absorbers. Here, we employ the first-principles substrate screening GW approach to quantitatively characterize the quasiparticle electronic structure of a series of interfaces: metal-free phthalocyanine (H 2 Pc) adsorbed on monolayer MX 2 (M = Mo, W; X = S, Se) and zinc phthalocyanine (ZnPc) adsorbed on MoX 2 (X = S, Se). Furthermore, we reveal the dielectric screening effect of the commonly used α-quartz (SiO 2 ) substrate on the H 2 Pc:MoS 2 interface using the dielectric embedding GW approach. Our calculations furnish a systematic set of GW results for these interfaces, providing the structure–property relationship across a series of similar systems and benchmarks for future experimental and theoretical studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Water dissociation at the water–rutile TiO 2 (110) interface from ab initio-based deep neural network simulations

The interaction of water with TiO 2 surfaces is of crucial importance in various scientific fields and applications, from photocatalysis for hydrogen production and the photooxidation of organic pollutants to self-cleaning surfaces and bio-medical devices. In particular, the equilibrium fraction of water dissociation at the TiO 2 –water interface has a critical role in the surface chemistry of TiO 2 , but is difficult to determine both experimentally and computationally. Among TiO 2 surfaces, rutile TiO 2 (110) is of special interest as the most abundant surface of TiO 2 ’s stable rutile phase. While surface-science studies have provided detailed information on the interaction of rutile TiO 2 (110) with gas-phase water, much less is known about the TiO 2 (110)–water interface, which is more relevant to many applications. In this work, we characterize the structure of the aqueous TiO 2 (110) interface using nanosecond timescale molecular dynamics simulations with ab initio-based deep neural network potentials that accurately describe water/TiO 2 (110) interactions over a wide range of water coverages. Simulations on TiO 2 (110) slab models of increasing thickness provide insight into the dynamic equilibrium between molecular and dissociated adsorbed water at the interface and allow us to obtain a reliable estimate of the equilibrium fraction of water dissociation. We find a dissociation fraction of 22 ± 6% with an associated average hydroxyl lifetime of 7.6 ± 1.8 ns. These quantities are both much larger than corresponding estimates for the aqueous anatase TiO 2 (101) interface, consistent with the higher water photooxidation activity that is observed for rutile relative to anatase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dielectric screening and electric field control of ferromagnetism at the CaMnO 3 /CaRuO 3 interface

Control of magnetism by an applied electric field is a desirable technique for the functionalization of magnetic materials. Motivated by recent experiments, we study the electric field control of the interfacial magnetism of CaRuO 3 /CaMnO 3 (CRO/CMO) (001), a prototype interface between a non-magnetic metal and an antiferromagnetic insulator. Even without the electric field, the interfacial CMO layer acquires a ferromagnetic moment due to a spin-canted state, caused by the Anderson-Hasegawa double exchange (DEX) between the Mn moments and the leaked electrons from the CRO side. An electric field would alter the carrier density at the interface, leading to the possibility of controlling the magnetism, since DEX is sensitive to the carrier density. We study this effect quantitatively using density-functional calculations in the slab geometry. We find a text-book like dielectric screening of the electric field, which introduces polarization charges at the interfaces and the surfaces. The extra charge at the interface enhances the ferromagnetism via the DEX interaction, while away from the interface the original AFM state of the Mn layers remains unchanged. The effect could have potential application in spintronics devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electronically induced defect creation at semiconductor/oxide interface revealed by time-dependent density functional theory

Carrier induced defect creation at the semiconductor-oxide interface has been known as the origin of electronic device degradation for a long time, but how exactly the interface lattice can be damaged by carriers (especially low-energy ones) remains unclear. Here we carry out real-time time-dependent density functional theory simulations on concrete Si/SiO 2 interfaces to study the interaction between excited electrons and interface bonds. We show that the normal interface Si-H bonds are generally resistant to electrons due to the delocalized nature and high energy level of the Si-H antibonding states, and due to the high-energy barrier to break the Si-H bond. However, if an additional hydrogen atom exists by attaching to a nearby oxygen atom (forming a “Si-H···H-O” complex), the Si-H bond will be greatly weakened, including the reduction of energy barrier for bond breaking, and the lowering of the antibonding state energy level which favors electron injection. Together with the multiple vibrational excitation process, the corresponding Si-H bond can be broken much more easily. Thus we propose that the Si-H···H-O complex will be the center for defect creation and device degradation. Finally, we also explain why such a center might be relatively easy to form during the hydrogen annealing process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Weak scaling of the contact distance between two fluctuating interfaces with system size

A pair of flat parallel surfaces, each freely diffusing along the direction of their separation, will eventually come into contact. If the shapes of these surfaces also fluctuate, then contact will occur when their centers-of-mass remain separated by a nonzero distance ℓ. An example of such a situation is the motion of interfaces between two phases at conditions of thermodynamic coexistence, and in particular the annihilation of domain wall pairs under periodic boundary conditions. Here we present a general approach to calculate the probability distribution of the contact distance ℓ and determine how its most likely value ℓ* depends on the surfaces' lateral size L. Using the Edward-Wilkinson equation as a model for interfaces, we demonstrate that ℓ* scales weakly with system size, i.e., the dependence of ℓ* on L for both (1+1)- and (2+1)-dimensional interfaces is such that lim L→∞ (ℓ*/L) = 0. In particular, for (2+1)-dimensional interfaces ℓ* is an algebraic function of logL, a result that is confirmed by computer simulations of slab-shaped domains formed under periodic boundary conditions. Overall, this weak scaling implies that such domains remain topologically intact until ℓ becomes very small compared to the lateral size of the interface, contradicting expectations from equilibrium thermodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Stabilization of Hydroxide Ions at the Interface of a Hydrophobic Monolayer on Water via Reduced Proton Transfer

We report a joint study using surface-specific sum-frequency vibrational spectroscopy and ab initio molecular dynamics simulations, respectively, on a pristine hydrophobic (sub)monolayer hexane-water interface, namely, the hexane/water interface with varied vapor pressures of hexane and different pHs in water. We show clear evidence that hexane on water revises the interfacial water structure in a way that stabilizes the hypercoordinated solvation structure and slows down the migration of hydroxide ion (OH – ) relative to that in bulk water. Furthermore, this mechanism effectively attracts the OH – to the water-hydrophobic interface with respect to its counterion. The result illustrates the striking difference of proton transfer of hydrated OH – at the interface and in the bulk, which is responsible for the intrinsic charging effect at the hydrophobic interface.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Formation of two-dimensional electron and hole gases at the interface of half-Heusler semiconductors

Heuslers are a prominent family of multifunctional materials that includes semiconductors, half metals, topological semimetals, and magnetic superconductors. Owing to their same crystalline structure, yet quite different electronic properties and flexibility in chemical composition, Heusler-based heterostructures can be designed to show intriguing properties at the interface. Using electronic structure calculations, we show that two-dimensional electron or hole gases (2DEG or 2DHG) form at the interface of half-Heusler (HH) semiconductors without any chemical doping. We use CoTiSb/NiTiSn as an example, and show that the 2DEG at the TiSb/Ni(001) termination and the 2DHG at the Co/TiSn(001) termination are intrinsic to the interface, and hold rather high charge densities of 3 × 10 14 carriers/cm 2 . These excess charge carriers are tightly bound to the interface plane and are fully accommodated in transition-metal d subbands. Furthermore, the formation of 2DEG and 2DHG are not specific to the CoTiSb/NiTiSn system; a list of combinations of HH semiconductors that are predicted to form 2DEG or 2DHG is provided based on band alignment, interface termination, and lattice mismatch.

36 MATERIALS SCIENCE↗