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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Ge{sub 0.83}Sn{sub 0.17} p-channel metal-oxide-semiconductor field-effect transistors: Impact of sulfur passivation on gate stack quality

The effect of room temperature sulfur passivation of the surface of Ge{sub 0.83}Sn{sub 0.17} prior to high-k dielectric (HfO{sub 2}) deposition is investigated. X-ray photoelectron spectroscopy (XPS) was used to examine the chemical bonding at the interface of HfO{sub 2} and Ge{sub 0.83}Sn{sub 0.17}. Sulfur passivation is found to be effective in suppressing the formation of both Ge oxides and Sn oxides. A comparison of XPS results for sulfur-passivated and non-passivated Ge{sub 0.83}Sn{sub 0.17} samples shows that sulfur passivation of the GeSn surface could also suppress the surface segregation of Sn atoms. In addition, sulfur passivation reduces the interface trap density D{sub it} at the high-k dielectric/Ge{sub 0.83}Sn{sub 0.17} interface from the valence band edge to the midgap of Ge{sub 0.83}Sn{sub 0.17}, as compared with a non-passivated control. The impact of the improved D{sub it} is demonstrated in Ge{sub 0.83}Sn{sub 0.17} p-channel metal-oxide-semiconductor field-effect transistors (p-MOSFETs). Ge{sub 0.83}Sn{sub 0.17} p-MOSFETs with sulfur passivation show improved subthreshold swing S, intrinsic transconductance G{sub m,int}, and effective hole mobility μ{sub eff} as compared with the non-passivated control. At a high inversion carrier density N{sub inv} of 1 × 10{sup 13 }cm{sup −2}, sulfur passivation increases μ{sub eff} by 25% in Ge{sub 0.83}Sn{sub 0.17} p-MOSFETs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Crystalline ZrTiO{sub 4} gated p-metal–oxide–semiconductor field effect transistors with sub-nm equivalent oxide thickness featuring good electrical characteristics and reliability

ZrTiO{sub 4} crystallized in orthorhombic (o-) phase was stacked with an amorphous Yb{sub 2}O{sub 3} interfacial layer as the gate dielectric for Si-based p-MOSFETs. With thermal annealing after gate electrode, the gate stack with equivalent oxide thickness (EOT) of 0.82 nm achieves high dielectric quality by showing a low interface trap density (D{sub it}) of 2.75 × 10{sup 11 }cm{sup −2}eV{sup −1} near the midgap and low oxide traps. Crystallization of ZrTiO{sub 4} and post metal annealing are also proven to introduce very limited amount of metal induced gap states or interfacial dipole. The p-MOSFETs exhibit good sub-threshold swing of 75 mV/dec which is ascribed to the low D{sub it} value and small EOT. Owing to the Y{sub 2}O{sub 3} interfacial layer and smooth interface with Si substrate that, respectively, suppress phonon and surface roughness scattering, the p-MOSFETs also display high hole mobility of 49 cm{sup 2}/V-s at 1 MV/cm. In addition, I{sub on}/I{sub off} ratio larger than 10{sup 6} is also observed. From the reliability evaluation by negative bias temperature instability test, after stressing with an electric field of −10 MV/cm at 85 °C for 1000 s, satisfactory threshold voltage shift of 12 mV and sub-threshold swing degradation of 3% were obtained. With these promising characteristics, the Yb{sub 2}O{sub 3}/o-ZrTiO{sub 4} gate stack holds the great potential for next-generation electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Passivation of GaSb using molecular beam epitaxy Y{sub 2}O{sub 3} to achieve low interfacial trap density and high-performance self-aligned inversion-channel p-metal-oxide-semiconductor field-effect-transistors

Molecular beam epitaxy deposited rare-earth oxide of Y{sub 2}O{sub 3} has effectively passivated GaSb, leading to low interfacial trap densities of (1–4) × 10{sup 12 }cm{sup −2} eV{sup −1} across the energy bandgap of GaSb. A high saturation drain current density of 130 μA/μm, a peak transconductance of 90 μS/μm, a low subthreshold slope of 147 mV/decade, and a peak field-effect hole mobility of 200 cm{sup 2}/V-s were obtained in 1 μm-gate-length self-aligned inversion-channel GaSb p-Metal-Oxide-Semiconductor Field-Effect-Transistors (MOSFETs). In this work, high-κ/GaSb interfacial properties were better in samples with a high substrate temperature of 200 °C than in those with high κ's deposited at room temperature, in terms of the interfacial electrical properties, particularly, the reduction of interfacial trap densities near the conduction band and the MOSFET device performance.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Understanding Recombination Pathways of CdSeTe/CdTe Devices Using Temperature Dependence of Fill Factor

Understanding the temperature dependence of photovoltaic parameters is critical for identifying performance limiting mechanisms in CdTe-based solar cells. In this study, we investigate the temperature dependence of fill factor (FF(T)) in CdSeTe/CdTe solar cells using a combination of experimental current density-voltage (JV) measurements and numerical simulations. The measured FF(T) exhibits a nonlinear response with temperature, peaking at moderate temperature values (10–30°C). Through numerical modeling, we reveal that this peaking behavior in FF(T) arises when the dominant recombination mechanism transitions from bulk to interface with increasing temperature. This transition is primarily driven by low hole mobility (0.6–1.2 cm2/V·s), while electron mobility, interface recombination velocities, and carrier lifetime also contribute to the effect. Our findings demonstrate that FF(T) analysis is a promising diagnostic tool for distinguishing recombination pathways and guiding the optimization of thin-film CdTe solar cells under real-world conditions.

CdTe photovoltaics↗
DOE OSTI2014

Touch sensors based on planar liquid crystal-gated-organic field-effect transistors

We report a tactile touch sensor based on a planar liquid crystal-gated-organic field-effect transistor (LC-g-OFET) structure. The LC-g-OFET touch sensors were fabricated by forming the 10 μm thick LC layer (4-cyano-4{sup ′}-pentylbiphenyl - 5CB) on top of the 50 nm thick channel layer (poly(3-hexylthiophene) - P3HT) that is coated on the in-plane aligned drain/source/gate electrodes (indium-tin oxide - ITO). As an external physical stimulation to examine the tactile touch performance, a weak nitrogen flow (83.3 μl/s) was employed to stimulate the LC layer of the touch device. The LC-g-OFET device exhibited p-type transistor characteristics with a hole mobility of 1.5 cm{sup 2}/Vs, but no sensing current by the nitrogen flow touch was measured at sufficiently high drain (V{sub D}) and gate (V{sub G}) voltages. However, a clear sensing current signal was detected at lower voltages, which was quite sensitive to the combination of V{sub D} and V{sub G}. The best voltage combination was V{sub D} = −0.2 V and V{sub G} = −1 V for the highest ratio of signal currents to base currents (i.e., signal-to-noise ratio). The change in the LC alignment upon the nitrogen flow touch was assigned as the mechanism for the present LC-g-OFET touch sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Atomic and electronic structure of exfoliated black phosphorus

Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolution view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Charge Mobility Enhancement for Conjugated DPP-Selenophene Polymer by Simply Replacing One Bulky Branching Alkyl Chain with Linear One at Each DPP Unit

Here, we demonstrate a simple, but efficient, approach for improving the semiconducting performances of DPP-based conjugated D-A polymers. This approach involves the replacement of one bulky branching alkyl chain with the linear one at each DPP unit in regular polymer PDPPSe-10 and PDPPSe-12. The UV–vis absorption, Raman spectra, PDS data, and theoretical calculations support that the replacement of bulky branching chains with linear ones can weaken the steric hindrance, and accordingly conjugated backbones become more planar and rigid. GIWAXS data show that the incorporation of linear alkyl chains as in PDPPSe-10 and PDPPSe-12 is beneficial for side-chain interdigitation and interchain dense packing, leading to improvement of interchain packing order and thin film crystallinity by comparing with PDPPSe, which contains branching alkyl chains. On the basis of field-effect transistor (FET) studies, charge mobilities of PDPPSe-10 and PDPPSe-12 are remarkably enhanced. Hole mobilities of PDPPSe-10 and PDPPSe-12 in air are boosted to 8.1 and 9.4 cm 2 V –1 s –1 , which are about 6 and 7 times, respectively, than that of PDPPSe (1.35 cm 2 V –1 s –1 ). Furthermore, both PDPPSe-10 and PDPPSe-12 behave as ambipolar semiconductors under a nitrogen atmosphere with increased hole/electron mobilities up to 6.5/0.48 cm 2 V –1 s –1 and 7.9/0.79 cm 2 V –1 s –1 , respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Computational Insights into the Salt-Induced Modulation of Electron Transporting Conjugated Polyelectrolytes

The morphological and electronic properties of conjugated polyelectrolytes (CPEs) are highly sensitive to their ionic environment and remain poorly understood. To elucidate structure–property relationships in CPEs, we investigate the role of salt concentration on CPE morphology and hole conductivity using a quantum mechanically informed coarse-grained (CG) model coupled with semiclassical rate theory. Under good solvent conditions, high salt concentration induces torsional disorder along the conjugated backbone, decreasing hole delocalization. In contrast, under poor solvent conditions, high salt concentration promotes CPE aggregation, leading to thicker fibers and increased hole mobilities. Collectively, this work characterizes the competing interactions governing CPE assembly and hole transport as a function of salt concentration, highlighting ion engineering as a powerful strategy for tailoring the properties of mixed-conducting polymers.

diseases↗
DOE OSTI2016

Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe–SrTe

The broad-based implementation of thermoelectric materials in converting heat to electricity hinges on the achievement of high conversion efficiency. Here we demonstrate a thermoelectric figure of merit ZT of 2.5 at 923 K by the cumulative integration of several performance-enhancing concepts in a single material system. Using non-equilibrium processing we show that hole-doped samples of PbTe can be heavily alloyed with SrTe well beyond its thermodynamic solubility limit of <1 mol%. The much higher levels of Sr alloyed into the PbTe matrix widen the bandgap and create convergence of the two valence bands of PbTe, greatly boosting the power factors with maximal values over 30 μWcm -1 K -2 . Exceeding the 5 mol% solubility limit leads to endotaxial SrTe nanostructures which produce extremely low lattice thermal conductivity of 0.5 Wm -1 K -1 but preserve high hole mobilities because of the matrix/precipitate valence band alignment. The best composition is hole-doped PbTe-8% SrTe.

36 MATERIALS SCIENCE↗
DOE OSTI2020

CsPbBr3 perovskite detectors with 1.4% energy resolution for high-energy γ-rays

Halide perovskite semiconductors are poised to revitalize the field of ionizing radiation detection as they have done to solar photovoltaics. We show that all-inorganic perovskite CsPbBr 3 devices resolve 137 Cs 662-keV γ-rays with 1.4% energy resolution, as well as other X- and γ-rays with energies ranging from tens of keV to over 1 MeV in ambipolar sensing and unipolar hole-only sensing modes with crystal volumes of 6.65 mm 3 and 297 mm 3 , respectively. Furthermore, we report the scale-up of CsPbBr 3 ingots to up to 1.5 inches in diameter with an excellent hole mobility–lifetime product of 8 × 10 -3 cm 2 V -1 and a long hole lifetime of up to 296 μs. CsPbBr 3 detectors demonstrate a wide temperature region from ~2 °C to ~70 °C for stable operation. Detectors protected with suitable encapsulants show a uniform response for over 18 months. Consequently, we identify perovskite CsPbBr 3 semiconductor as an exceptional candidate for new-generation high-energy γ-ray detection.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

First-principles assessment of hole transport in pure and Li-doped NiO

Alloying nickel oxide (NiO) with lithium oxide (Li 2 O) at high Li concentrations may reduce NiO's band gap and expand its use as a light absorber in photocatalytic and tandem dye-sensitized solar cell technologies. In this work, we evaluate the viability of this alloy as a p-type hole transport material. We use embedded cluster models, along with unrestricted Hartree–Fock and complete active space self-consistent field theories, to study the impact of alloying on polaronic transport of holes. Our calculated energy barrier for hole transfer in undoped NiO is in excellent agreement with the experimental value of ~0.1 eV. We predict that hole transport in NiO is anisotropic and mostly confined parallel to the (111) ferromagnetic planes. Applying the same model to Li-doped NiO indicates that isolated Li ions do not introduce free holes into NiO samples. However, free holes can be created in the homogeneous Li 0.125 Ni 0.875 O alloy, in which the Li concentration is very high. Our kinetic Monte Carlo calculations show that hole mobility in this alloy is lower than in undoped NiO. However, the additional free holes and the predicted lower band gap of Li 0.125 Ni 0.875 O should increase hole conductivity compared to NiO upon alloy formation. Therefore, Li 0.125 Ni 0.875 O alloys have potential for use as a hole transporter, as well as a sunlight absorber, in a variety of solar energy applications.

25 ENERGY STORAGE↗
DOE OSTI2019

Design rules for dynamic-template-directed crystallization of conjugated polymers

The multiscale morphology and device performance of printed semiconducting polymers are highly sensitive to the substrate/ink interfacial properties during solution coating. There is an urgent need for general design rules correlating the substrate properties and conjugated polymer (CP) morphology, which do not yet exist. Dynamic surfaces are particularly promising for templating highly crystalline and highly aligned conjugated polymer thin films and have been shown in recent studies. In this work, we implement the dynamic-templating method using a series of liquid-infused nanoporous substrates as a tool to study the impact of template reconfigurability and chemistry on the multiscale morphology of conjugated polymer thin films, using a high performing donor–acceptor polymer (DPP-BTz) as a model compound. By quantifying the enthalpy of adsorption, we demonstrate that the strength of template–CP interactions directly measures the effectiveness of dynamic surfaces in promoting conjugated polymer crystallization and alignment. We further show that the enthalpy of interactions increases by enhancing the template dynamics and is sensitively modulated by template chemistry. Specifically, increasing the template–CP interactions leads to a larger domain size and higher degree of crystallinity in templated conjugated polymer thin films prepared by meniscus-guided solution coating. This observation validates our hypothesis that dynamic templates function by promoting the nucleation of conjugated polymers. We also demonstrate that such dynamic-template-dependent morphology is independent of coating speed. Notably, the enhanced morphological properties modulate the charge carrier mobility in field-effect transistors (FETs) over an order of magnitude reaching a hole mobility of 2.8 cm 2 V –1 s –1 . This work is a significant step towards establishing general guidelines on how the substrate–ink interfacial properties influence morphology and performance of solution coated CP thin films.

42 ENGINEERING↗
DOE OSTI2013

Electronic- and band-structure evolution in low-doped (Ga,Mn)As

Modulation photoreflectance spectroscopy and Raman spectroscopy have been applied to study the electronic- and band-structure evolution in (Ga,Mn)As epitaxial layers with increasing Mn doping in the range of low Mn content, up to 1.2%. Structural and magnetic properties of the layers were characterized with high-resolution X-ray diffractometry and SQUID magnetometery, respectively. The revealed results of decrease in the band-gap-transition energy with increasing Mn content in very low-doped (Ga,Mn)As layers with n-type conductivity are interpreted as a result of merging the Mn-related impurity band with the host GaAs valence band. On the other hand, an increase in the band-gap-transition energy with increasing Mn content in (Ga,Mn)As layers with higher Mn content and p-type conductivity indicates the Moss-Burstein shift of the absorption edge due to the Fermi level location within the valence band, determined by the free-hole concentration. The experimental results are consistent with the valence-band origin of mobile holes mediating ferromagnetic ordering in the (Ga,Mn)As diluted ferromagnetic semiconductor.

36 MATERIALS SCIENCE↗
DOE OSTI2013

p-type ZnS:N nanowires: Low-temperature solvothermal doping and optoelectronic properties

Nitrogen doped p-type ZnS nanowires (NWs) were realized using thermal decomposition of triethylamine at a mild temperature. Field-effect transistors made from individual ZnS:N NWs revealed typical p-type conductivity behavior, with a hole mobility of 3.41 cm{sup 2}V{sup −1}s{sup −1} and a hole concentration of 1.67 × 10{sup 17} cm{sup −3}, respectively. Further analysis found that the ZnS:N NW is sensitive to UV light irradiation with high responsivity, photoconductive gain, and good spectral selectivity. The totality of this study suggests that the solvothermal doping method is highly feasible to dope one dimensional semiconductor nanostructures for optoelectronic devices application.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Highly Efficient Ternary Solar Cells with Efficient Förster Resonance Energy Transfer for Simultaneously Enhanced Photovoltaic Parameters

Introducing a third component into organic bulk heterojunction solar cells has become an effective strategy to improve photovoltaic performance. Meanwhile, the rapid development of non-fullerene acceptors (NFAs) has pushed the power conversion efficiency (PCE) of organic solar cells (OSCs) to a higher standard. In this study, a series of fullerene-free ternary solar cells are fabricated based on a wide bandgap acceptor, IDTT-M, together with a wide bandgap donor polymer PM6 and a narrow bandgap NFA Y6. Insights from the morphological and electronic characterizations reveal that IDTT-M has been incorporated into Y6 domains without disrupting its molecular packing and sacrificing its electron mobility and work synergistically with Y6 to regulate the packing pattern of PM6, leading to enhanced hole mobility and suppressed recombination. IDTT-M further functions as an energy-level mediator that increases open-circuit voltage ( V OC ) in ternary devices. In addition, efficient Förster resonance energy transfer (FRET) between IDTT-M and Y6 provides a non-radiative pathway for facilitating exciton dissociation and charge collection. As a result, the optimized ternary device features a significantly improved PCE up to 16.63% with simultaneously enhanced short-circuit current ( J SC ), V OC , and fill factor (FF).

36 MATERIALS SCIENCE↗
DOE OSTI2018

High Efficiency, Inexpensive Thin Film III-V Photovoltaics using Single-Crystalline-Like, Flexible Substrates

An innovative, non-mainstream approach has been developed to fabricate inexpensive GaAs solar cells directly on epi-ready flexible metal substrates. Using templates made by ion beam assisted deposition (IBAD) and epitaxial germanium films made by Plasma Enhanced Chemical Vapor Deposition (PECVD), epitaxial GaAs films with high opto-electronic and structural quality have been grown on metal substrates using metal organic chemical vapor deposition (MOCVD). Crystallographic out-of-plane and in-plane texture spread less than 1 degree full-width-at-half-maximum (FWHM) was achieved in undoped, n-type and p-type GaAs films as well as in AlGaAs films on metal substrates. Electron mobility of >1300 cm 2 /V-s was attained in GaAs:Si n-type films. Also, hole mobility of >100 cm 2 /V-s was measured in GaAs:Zn films. Consistent doping was obtained in GaAs:Si (10 15 -10 18 cm -3 ), and GaAs:Zn films (10 17 -10 19 cm -3 ), necessary for the active device layers of a GaAs solar cell. Defect reduction techniques (thermal cycling, superlattice structures) were implemented to reduce defect density in GaAs films from 1 × 10 9 cm -2 to 9 × 10 7 cm -2 . Lifetime of 2.3 ns was obtained in AlGaAs/GaAs double-heterostructure device. Solar cells were fabricated based on designs using 1-dimensional and 2-dimensional simulations tailored to the specific properties of the GaAs films on metal substrates. All device fabrication processes (lithography, anti-reflection coating (ARC), device isolation and mesa formation and ohmic metal electrode formation) suitable for III-V solar cell fabrication on metal substrates were fully developed. A bi-layered ARC using ZnS and MgF 2 was used to minimize the reflection over wide range of spectrum. When this ARC was applied after removal of the parasitic absorption layer, the conversion efficiencies were improved up to 11.1% with V oc = ~0.621 V, J sc = ~24.5 mA/cm 2 , and FF = ~0.735. Yet another accomplishment in this project was the development of all electrically-conducting architecture for GaAs solar cells on metal substrates. Biaxial-texture was successfully achieved in all electrically-conducting buffer layer on metal substrate in structure based on IBAD TiN instead of IBAD MgO. The all electrically-conducting Ge/NiSi 2 /TiN/IBAD-TiN/Hastelloy substrate was used to fabricate back contacts for vertically conducting solar cell structures on metal substrates. A metallic resistivity as low as 4.17 μΩ•cm was obtained. A significant improvement of the texture of the Ge template was achieved using a Ag buffer layer between the TiN films. Epitaxial GaAs was successfully grown on the all-electrically-conducting buffer architecture. A Liquid Phase Epitaxy (LPE) method to drastically increase grain size of epitaxial Ge while maintaining the single-crystalline-like texture. Grain size up to 35 µm was achieved in LPE Ge grown on sputtered Ge with a grain size of ~ 1 µm on IBAD template on metal substrate. Epitaxial GaAs was grown on LPE Ge, with an out-of-plane texture of 0.34° compared to 0.98° in GaAs grown on sputter deposited Ge. A model was developed to simulate the effect of grain boundaries as a function of grain size of GaAs films on metal substrates. This model showed that even the very low angle grain boundaries (<1º misorientation) of our GaAs films led to decrease in Voc. Hydrogen plasma passivation treatment is being developed to improve open circuit voltage and the conversion efficiency of GaAs solar cells on flexible substrate.

14 SOLAR ENERGY↗
DOE OSTI2021

Intramolecular Electric Field Construction in Metal Phthalocyanine as Dopant‐Free Hole Transporting Material for Stable Perovskite Solar Cells with >21 % Efficiency

Abstract Low conductivity and hole mobility in the pristine metal phthalocyanines greatly limit their application in perovskite solar cells (PSCs) as the hole‐transporting materials (HTMs). Here, we prepare a Ni phthalocyanine (NiPc) decorated by four methoxyethoxy units as HTMs. In NiPc, the two oxygen atoms in peripheral substituent have a modified effect on the dipole direction, while the central Ni atom contributes more electron to phthalocyanine ring, thus efficiently increasing the intramolecular dipole. Calculation analyses reveal the extracted holes within NiPc are mainly concentrated on the phthalocyanine core induced by the intramolecular electric field, and further to be transferred by π‐π stacking space channel between NiPc molecules. Finally, the best efficiency of PSCs with NiPc as dopant‐free HTMs realizes a record value of 21.23 % (certified 21.03 %). The PSCs also exhibit the good moisture, heating and light stabilities. This work provides a novel way to improve the performance of PSCs with free‐doped metal phthalocyanines as HTMs.

Yu, Zefeng↗