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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A different approach to solar cell simulation

Highlights: • A new simulation program has been developed and operated for the Au/n-GaN device. • Device inhomogeneity is introduced to program via fluctuation factor term. • The barrier height fluctuation factor strongly affects the device characteristics. - Abstract: Zero barrier height inhomogeneity in the device is generally assumed to conform to Gaussian distribution in the literature. In this study, zero barrier height inhomogeneity has been adopted to obey random distribution. Cell was divided into elementary diodes, which were connected in parallel to each other. The current–voltage characteristics of the cell were obtained by developed device modeling program for various zero barrier height inhomogeneity levels at room temperature in dark and under light conditions. The cell parameters were then calculated by using simulated current–voltage data. It is displayed that increase in zero barrier height inhomogeneity results in Schottky barrier height enhancement and decrease in the diode factor of the cell. Fill factor and V{sub oc} values showed a decreasing trend with increasing zero barrier height inhomogeneity. Also, random distribution of zero barrier height effect on interface state density was examined. Interface state density increases with increasing zero barrier height inhomogeneity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Unraveling the Semiconducting/Metallic Discrepancy in Ni 3 (HITP) 2

Here, Ni 3 (2,3,6,7,10,11-hexaiminotriphenylene) 2 is a π-stacked layered metal–organic framework material with extended π-conjugation that is analogous to graphene. Published experimental results indicate that the material is semiconducting, but all theoretical studies to date predict the bulk material to be metallic. Given that previous experimental work was carried out on specimens containing complex nanocrystalline microstructures and the tendency for internal interfaces to introduce transport barriers, we apply DFT to investigate the influence of internal interface defects on the electronic structure of Ni 3 (HITP) 2 . The results show that interface defects can introduce a transport barrier by breaking the π-conjugation and/or decreasing the dispersion of the electronic bands near the Fermi level. We demonstrate that the presence of defects can open a small gap, in the range of 15–200 meV, which is consistent with the experimentally inferred hopping barrier.

36 MATERIALS SCIENCE↗
NASA NTRS2006

Catalytic-Metal/PdO(sub x)/SiC Schottky-Diode Gas Sensors

Miniaturized hydrogen- and hydrocarbon-gas sensors, heretofore often consisting of Schottky diodes based on catalytic metal in contact with SiC, can be improved by incorporating palladium oxide (PdOx, where 0 less than or equal to x less than or equal to 1) between the catalytic metal and the SiC. In prior such sensors in which the catalytic metal was the alloy PdCr, diffusion and the consequent formation of oxides and silicides of Pd and Cr during operation at high temperature were observed to cause loss of sensitivity. However, it was also observed that any PdOx layers that formed and remained at PdCr/SiC interfaces acted as barriers to diffusion, preventing further deterioration by preventing the subsequent formation of metal silicides. In the present improvement, the lesson learned from these observations is applied by placing PdOx at the catalytic metal/SiC interfaces in a controlled and uniform manner to form stable diffusion barriers that prevent formation of metal silicides. A major advantage of PdOx over other candidate diffusion-barrier materials is that PdOx is a highly stable oxide that can be incorporated into gas sensor structures by use of deposition techniques that are standard in the semiconductor industry. The PdOx layer can be used in a gas sensor structure for improved sensor stability, while maintaining sensitivity. For example, in proof-of-concept experiments, Pt/PdOx/SiC Schottky-diode gas sensors were fabricated and tested. The fabrication process included controlled sputter deposition of PdOx to a thickness of 50 Angstroms on a 400-m-thick SiC substrate, followed by deposition of Pt to a thickness of 450 Angstroms on the PdOx. The SiC substrate (400 microns in thickness) was patterned with photoresist and a Schottky-diode photomask. A lift-off process completed the definition of the Schottky-diode pattern. The sensors were tested by measuring changes in forward currents at a bias potential of 1 V during exposure to H2 in N2 at temperatures ranging from 450 to 600 C for more than 750 hours. The sensors were found to be stable after a break-in time of nearly 200 hours. The sensors exhibited high sensitivity: sensor currents changed by factors ranging from 300 to 800 when the gas was changed from pure N2 to 0.5 percent H2 in N2.

Hunter, Gary W.↗
DOE OSTI2015

Fabrication and characterization of spin injector using a high-quality B2-ordered-Co{sub 2}FeSi{sub 0.5}Al{sub 0.5}/MgO/Si(100) tunnel contact

We successfully fabricate a (100)-orientated B2-type-Co{sub 2}FeSi{sub 0.5}Al{sub 0.5} (CFSA)/MgO/Si(100) tunnel contact that is promising for an efficient spin injector for Si channels. The MgO barrier is formed by radical oxidation of an Mg thin film deposited on a Si(100) surface at room temperature and successive radical oxygen annealing at 400 °C. The CFSA electrode is grown on the MgO barrier at 400 °C by ultrahigh-vacuum molecular beam deposition, and it exhibits a (100)-orientated columnar polycrystalline structure with a high degree (63%) of B2-order. The MgO barrier near the interface of the CFSA/MgO junction is crystallized with the (100) orientation, i.e., the spin filter effect due to the MgO barrier could be expected for this junction. A three-terminal Si-channel spin-accumulation device with a CFSA/MgO/Si(100) spin injector is fabricated, and the Hanle effect of accumulated spin polarized electrons injected from this contact to the Si channel is observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Subband structure of two-dimensional electron gases in SrTiO{sub 3}

Tunneling between two parallel, two-dimensional electron gases (2DEGs) in a complex oxide heterostructure containing a large, mobile electron density of ∼3 × 10{sup 14} cm{sup −2} is used to probe the subband structure of the 2DEGs. Temperature-dependent current-voltage measurements are performed on SrTiO{sub 3}/GdTiO{sub 3}/SrTiO{sub 3} junctions, where GdTiO{sub 3} serves as the tunnel barrier, and each interface contains a high-density 2DEG. Resonant tunneling features in the conductance and its derivative occur when subbands on either side of the barrier align in energy as the applied bias is changed, and are used to analyze subband energy spacings in the two 2DEGs. We show that the results agree substantially with recent theoretical predictions for such interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Determination of the charge neutrality level of poly(3-hexylthiophene)

The Al/poly(3-hexylthiophene) (P3HT) and Ag/P3HT interfaces were investigated using photoemission spectroscopy in combination with in situ thin-film deposition. The P3HT thin films were deposited directly into high vacuum from solution on the two metal substrates using an electrospray system and characterized via photoemission spectroscopy. The electronic structure and charge injection barriers at these interfaces were determined from the evaluation of the resulting spectra sequences. A linear correlation between barrier heights and substrate work functions was observed from the collected data in combination with previously published results, suggesting that the 'Induced Density of Interfaces States' model for small molecular materials is also valid for conjugated polymer interfaces. The corresponding P3HT 'screening factor' as well as its charge neutrality level was determined to be 0.48 and 3.44 eV, respectively.

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

Intra-molecular coupling within double-segmented molecules impacting magnetic tunnel junction-based molecular spintronics devices

The intra-molecular coupling within multiple units of paramagnetic molecules can produce various effects on molecular spintronics devices (MSD). Here, this paper focuses on double-segmented molecules as the device element to advance understanding of the Impact of internal molecular structure on magnetic tunnel junction-based MSD (MTJMSD). We performed Monte Carlo simulations (MCS) to fill the knowledge gap about the intramolecular coupling role in the magnetic properties of the MTJMSD. This study explored a double-segmented molecule containing two atomic sections, each with a net spin state interacting via Heisenberg exchange coupling within molecules and with ferromagnetic electrodes at different thermal energies, magnetic fields, and coupling strengths. This study also investigated the effect of magnetic field on the double-segmented molecule-based cross-junction-shaped MTJMSD. We also compared the effect of the magnetic field on the mono and double-segmented molecules when connected to two ferromagnetic electrodes. In the strong coupling regime, the intramolecular coupling and molecule coupling with the two ferromagnetic electrodes dominated the MTJMSD response near the molecular junction area. This study provides insight for evaluating the impact of molecular nanostructure internal connectedness on the integrated MSD.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Emitter/absorber interface of CdTe solar cells

The performance of CdTe solar cells can be very sensitive to the emitter/absorber interface, especially for high-efficiency cells with high bulk lifetime. Performance losses from acceptor-type interface defects can be significant when interface defect states are located near mid-gap energies. Numerical simulations show that the emitter/absorber band alignment, the emitter doping and thickness, and the defect properties of the interface (i.e., defect density, defect type, and defect energy) can all play significant roles in the interface recombination. In particular, a type I heterojunction with small conduction-band offset (0.1 eV ≤ ΔE{sub C} ≤ 0.3 eV) can help maintain good cell efficiency in spite of high interface defect density, much like with Cu(In,Ga)Se{sub 2} (CIGS) cells. The basic principle is that positive ΔE{sub C}, often referred to as a “spike,” creates an absorber inversion and hence a large hole barrier adjacent to the interface. As a result, the electron-hole recombination is suppressed due to an insufficient hole supply at the interface. A large spike (ΔE{sub C} ≥ 0.4 eV), however, can impede electron transport and lead to a reduction of photocurrent and fill-factor. In contrast to the spike, a “cliff” (ΔE{sub C} < 0 eV) allows high hole concentration in the vicinity of the interface, which will assist interface recombination and result in a reduced open-circuit voltage. Another way to mitigate performance losses due to interface defects is to use a thin and highly doped emitter, which can invert the absorber and form a large hole barrier at the interface. CdS is the most common emitter material used in CdTe solar cells, but the CdS/CdTe interface is in the cliff category and is not favorable from the band-offset perspective. The ΔE{sub C} of other n-type emitter choices, such as (Mg,Zn)O, Cd(S,O), or (Cd,Mg)Te, can be tuned by varying the elemental ratio for an optimal positive value of ΔE{sub C}. These materials are predicted to yield higher voltages and would therefore be better candidates for the CdTe-cell emitter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Ballistic electron emission microscopy and spectroscopy of Au/GaAs interfaces

This paper presents the first Schottky barrier results for the Au/GaAs(100) interface prepared completely in situ on GaAs grown by molecular-beam epitaxy. The resulting interface displays unexpected properties which can be interpreted in terms of enhanced electrode interdiffusion. In addition, the capability of molecular-beam epitaxy for in situ processing enables the stabilization of this interface against diffusion and allows the formation of a Au/GaAs system with nearly ideal properties. Newly developed ballistic electron spectroscopy and imaging techniques demonstrate that the heterogeneity present at the interface of Au/GaAs(100) fabricated on chemically treated GaAs substrates is removed.

Kaiser, W. J.↗
DOE OSTI2023

Ultrawide bandgap vertical β-(Al x Ga1 −x )2O3 Schottky barrier diodes on free-standing β-Ga2O3 substrates

Ultrawide bandgap β-(AlxGa1−x)2O3 vertical Schottky barrier diodes on (010) β-Ga2O3 substrates are demonstrated. The β-(AlxGa1−x)2O3 epilayer has an Al composition of 21% and a nominal Si doping of 2 × 1017 cm−3 grown by molecular beam epitaxy. Pt/Ti/Au has been employed as the top Schottky contact, whereas Ti/Au has been utilized as the bottom Ohmic contact. The fabricated devices show excellent rectification with a high on/off ratio of ∼109, a turn-on voltage of 1.5 V, and an on-resistance of 3.4 mΩ cm2. Temperature-dependent forward current-voltage characteristics show effective Schottky barrier height varied from 0.91 to 1.18 eV while the ideality factor from 1.8 to 1.1 with increasing temperatures, which is ascribed to the inhomogeneity of the metal/semiconductor interface. The Schottky barrier height was considered a Gaussian distribution of potential, where the extracted mean barrier height and a standard deviation at zero bias were 1.81 and 0.18 eV, respectively. A comprehensive analysis of the device leakage was performed to identify possible leakage mechanisms by studying temperature-dependent reverse current-voltage characteristics. At reverse bias, due to the large Schottky barrier height, the contributions from thermionic emission and thermionic field emission are negligible. By fitting reverse leakage currents at different temperatures, it was identified that Poole–Frenkel emission and trap-assisted tunneling are the main leakage mechanisms at high- and low-temperature regimes, respectively. Electrons can tunnel through the Schottky barrier assisted by traps at low temperatures, while they can escape these traps at high temperatures and be transported under high electric fields. This work can serve as an important reference for the future development of ultrawide bandgap β-(AlxGa1−x)2O3 power electronics, RF electronics, and ultraviolet photonics.

Materials Science↗
DOE OSTI2015

Study of barrier height and trap centers of Au/n-Hg{sub 3}In{sub 2}Te{sub 6} Schottky contacts by current-voltage (I-V) characteristics and deep level transient spectroscopy

The temperature-dependent electrical characteristics of the Au/n-Hg{sub 3}In{sub 2}Te{sub 6} Schottky contact have been studied at the temperature range of 140 K–315 K. Based on the thermionic emission theory, the ideality factor and Schottky barrier height were calculated to decrease and increase from 3.18 to 1.88 and 0.39 eV to 0.5 eV, respectively, when the temperature rose from 140 K to 315 K. This behavior was interpreted by the lateral inhomogeneities of Schottky barrier height at the interface of Au/n-Hg{sub 3}In{sub 2}Te{sub 6} contact, which was shown by the plot of zero-bias barrier heights Φ{sub bo} versus q/2kT. Meanwhile, it was found that the Schottky barrier height with a Gaussian distribution was 0.67 eV and the standard deviation σ{sub 0} was about 0.092 eV, indicating that the uneven distribution of barrier height at the interface region. In addition, the mean value of Φ{sup ¯}{sub b0} and modified Richardson constant was determined to be 0.723 eV and 62.8 A/cm{sup 2}K{sup 2} from the slope and intercept of the ln(I{sub o}/T{sup 2}) – (qσ{sub 0}{sup 2}/2k{sup 2}T{sup 2}) versus q/kT plot, respectively. Finally, two electron trap centers were observed at the interface of Au/n-Hg{sub 3}In{sub 2}Te{sub 6} Schottky contact by means of deep level transient spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The Critical Stack Pressure to Alter Void Generation at Li/Solid-Electrolyte Interfaces during Stripping

The lithium stripping process generates vacancies, which may accumulate as voids and lead to uneven current distribution and dendrite growth in the following plating cycles. A stack pressure is typically required during stripping, but how to optimize the stack pressure is not clear. In this work, extremely lithiophilic Li/Li 2 O and lithiophobic Li/LiF interfaces were used to reveal the combining effect of interface interaction and stack pressure induced lithium creep on the stripping critical current density (CCD). A multiscale simulation scheme with Density Functional Theory (DFT), kinetic Monte Carlo (KMC) simulations, and an analytical model was developed. The analytical model predicted lithiophobic interfaces require a higher stack pressure than lithiophilic interfaces to reach the same CCD. The KMC simulations also showed higher stack pressure is needed at lithiophobic interfaces to accelerate Li vacancy diffusion into the bulk and maintain a flat surface. This stack pressure needs to be high enough to alter the Li forward-and-backward hopping barriers at the interface. This multiscale simulation scheme illustrates the importance to include the chemical-mechanical effects during Li stripping morphology evolution. It can be used to design ideal interlayer coating materials to maintain a flat Li surface during cycling.

25 ENERGY STORAGE↗
DOE OSTI2014

Reliable reduction of Fermi-level pinning at atomically matched metal/Ge interfaces by sulfur treatment

This study demonstrates that by using a sulfur (S) treatment on the Ge surface, a reduction in Fermi level pinning can reproducibly be achieved at atomically matched metal/Ge(111) interfaces. The Schottky barrier height for p-type Ge can be controlled by changing the metal work function despite the metal/Ge junctions. The results indicate that the combination of atomic-arrangement matching and S treatment can remove extrinsic factors influencing Fermi level pinning at metal/Ge interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quantum cascade emission in the III-nitride material system designed with effective interface grading

We report the realization of quantum cascade (QC) light emission in the III-nitride material system, designed with effective interface grading (EIG). EIG induces a continuous transition between wells and barriers in the quantum confinement, which alters the eigenstate system and even delocalizes the states with higher energy. Fully transverse-magnetic spontaneous emission is observed from the fabricated III-nitride QC structure, with a center wavelength of ∼4.9 μm and a full width at half maximum of ∼110 meV, both in excellent agreement with theoretical predictions. A multi-peak photo-response spectrum is also measured from the QC structure, which again agrees well with theoretical calculations and verifies the effects of EIG.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Improved Vertical Carrier Transport for Green III-Nitride LEDs Using ( In , Ga ) N Alloy Quantum Barriers

We report on experimental and simulation-based results using ( In , Ga ) N alloy quantum barriers in c -plane green light-emitting diode (LED) structures as a means to improve vertical carrier transport and reduce forward voltage ( V F ) . Three-dimensional device simulations that include random alloy fluctuations are used to understand carrier behavior in a disordered potential. The simulated current density–voltage ( J - V ) characteristics and modified electron-hole overlap | F mod | 2 indicate that increasing the indium fraction in the ( In , Ga ) N quantum barriers leads to a reduced polarization discontinuity at the interface between the quantum barrier and quantum well, thereby reducing V F and improving | F mod | 2 . Maps of electron and hole current through the device show a relatively homogenous distribution in the X Y plane for structures using Ga N quantum barriers; in contrast, preferential pathways for vertical transport are identified in structures with ( In , Ga ) N barriers as regions of high and low current. A positive correlation between hole (electron) current in the p -side ( n -side) barrier and indium fraction reveals that preferential pathways exist in regions of high indium content. Furthermore, a negative correlation between the strain ε z z and indium fraction shows that high indium content regions have reduced strain-induced piezoelectric polarization in the Z direction due to the mechanical constraint of the surrounding lower indium content regions. Experimentally, multiple quantum well green LEDs with ( In , Ga ) N quantum barriers exhibit lower V F and blue-shifted wavelengths relative to LEDs with Ga N quantum barriers, consistent with simulation data. These results can be used to inform heterostructure design of low V F , long-wavelength LEDs and provide important insight into the nature of carrier transport in III-nitride alloy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Photophysics and Electronic Structure of Lateral Graphene/MoS 2 and Metal/MoS 2 Junctions

Integration of semiconducting transition metal dichalcogenides (TMDs) into functional optoelectronic circuitries requires an understanding of the charge transfer across the interface between the TMD and the contacting material. In this work, we use spatially resolved photocurrent microscopy to demonstrate electronic uniformity at the epitaxial graphene/molybdenum disulfide (EG/MoS 2 ) interface. A 10× larger photocurrent is extracted at the EG/MoS 2 interface when compared to the metal (Ti/Au)/MoS 2 interface. This is supported by semi-local density functional theory (DFT), which predicts the Schottky barrier at the EG/MoS 2 interface to be ~2× lower than that at Ti/MoS 2 . We provide a direct visualization of a 2D material Schottky barrier through combination of angle-resolved photoemission spectroscopy with spatial resolution selected to be ~300 nm (nano-ARPES) and DFT calculations. A bending of ~500 meV over a length scale of ~2-3 μm in the valence band maximum of MoS 2 is observed via nano-ARPES. We explicate a correlation between experimental demonstration and theoretical predictions of barriers at graphene/TMD interfaces. Spatially resolved photocurrent mapping allows for directly visualizing the uniformity of built-in electric fields at heterostructure interfaces, providing a guide for microscopic engineering of charge transport across heterointerfaces. This simple probe-based technique also speaks directly to the 2D synthesis community to elucidate electronic uniformity at domain boundaries alongside morphological uniformity over large areas.

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

Growth and electrical transport properties of InGaN/GaN heterostructures grown by PAMBE

Highlights: • InGaN thin films were grown on GaN template by PAMBE. • InGaN films were characterized by HRXRD, SEM and PL and Raman spectroscopy. • The indium incorporation in single phase InGaN films was found to be 23%. • The I–V characteristic of the InGaN/GaN heterojunction shows rectifying behavior. • Log–log plot of the I–V characteristics indicates the presence of SCLC mechanism. - Abstract: InGaN epitaxial films were grown on GaN template by plasma-assisted molecular beam epitaxy. The composition of indium incorporation in single phase InGaN film was found to be 23%. The band gap energy of single phase InGaN was found to be ∼2.48 eV. The current–voltage (I–V) characteristic of InGaN/GaN heterojunction was found to be rectifying behavior which shows the presence of Schottky barrier at the interface. Log–log plot of the I–V characteristics under forward bias indicates the current conduction mechanism is dominated by space charge limited current mechanism at higher applied voltage, which is usually caused due to the presence of trapping centers. The room temperature barrier height and the ideality factor of the Schottky junction were found to 0.76 eV and 4.9 respectively. The non-ideality of the Schottky junction may be due to the presence of high pit density and dislocation density in InGaN film.

36 MATERIALS SCIENCE↗