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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 1,225 records · Page 68
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DOE OSTI2015

Efficient organic solar cells using copper(I) iodide (CuI) hole transport layers

We report the fabrication of high power conversion efficiency (PCE) polymer/fullerene bulk heterojunction (BHJ) photovoltaic cells using solution-processed Copper (I) Iodide (CuI) as hole transport layer (HTL). Our devices exhibit a PCE value of ∼5.5% which is equivalent to that obtained for control devices based on the commonly used conductive polymer poly(3,4-ethylenedioxythiophene): polystyrenesulfonate as HTL. Inverted cells with PCE >3% were also demonstrated using solution-processed metal oxide electron transport layers, with a CuI HTL evaporated on top of the BHJ. The high optical transparency and suitable energetics of CuI make it attractive for application in a range of inexpensive large-area optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Edge effects on band gap energy in bilayer 2H-MoS{sub 2} under uniaxial strain

The potential of ultrathin MoS{sub 2} nanostructures for applications in electronic and optoelectronic devices requires a fundamental understanding in their electronic structure as a function of strain. Previous experimental and theoretical studies assume that an identical strain and/or stress state is always maintained in the top and bottom layers of a bilayer MoS{sub 2} film. In this study, a bilayer MoS{sub 2} supercell is constructed differently from the prototypical unit cell in order to investigate the layer-dependent electronic band gap energy in a bilayer MoS{sub 2} film under uniaxial mechanical deformations. The supercell contains an MoS{sub 2} bottom layer and a relatively narrower top layer (nanoribbon with free edges) as a simplified model to simulate the as-grown bilayer MoS{sub 2} flakes with free edges observed experimentally. Our results show that the two layers have different band gap energies under a tensile uniaxial strain, although they remain mutually interacting by van der Waals interactions. The deviation in their band gap energies grows from 0 to 0.42 eV as the uniaxial strain increases from 0% to 6% under both uniaxial strain and stress conditions. The deviation, however, disappears if a compressive uniaxial strain is applied. These results demonstrate that tensile uniaxial strains applied to bilayer MoS{sub 2} films can result in distinct band gap energies in the bilayer structures. Such variations need to be accounted for when analyzing strain effects on electronic properties of bilayer or multilayered 2D materials using experimental methods or in continuum models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Operational electrochemical stability of thiophene-thiazole copolymers probed by resonant Raman spectroscopy

We report on the electrochemical stability of hole polarons in three conjugated polymers probed by resonant Raman spectroscopy. The materials considered are all isostructural to poly(3-hexyl)thiophene, where thiazole units have been included to systematically deepen the energy level of the highest occupied molecular orbital (HOMO). We demonstrate that increasing the thiazole content planarizes the main conjugated backbone of the polymer and improves the electrochemical stability in the ground state. However, these more planar thiazole containing polymers are increasingly susceptible to electrochemical degradation in the polaronic excited state. We identify the degradation mechanism, which targets the C=N bond in the thiazole units and results in disruption of the main polymer backbone conjugation. The introduction of thiazole units to deepen the HOMO energy level and increase the conjugated backbone planarity can be beneficial for the performance of certain optoelectronic devices, but the reduced electrochemical stability of the hole polaron may compromise their operational stability.

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

Controlling electronic structure through epitaxial strain in ZnSe/ZnTe nano-heterostructures

Using first-principles computations, we study the effect of epitaxial strains on electronic structure variations across ZnSe/ZnTe nano-heterostructures. Epitaxial strains of various types are modeled using pseudomorphic ZnSe/ZnTe heterostructures. We find that a wide range of band gaps (spanning the visible solar spectrum) and band offsets (0–1.5 eV) is accessible across the heterostructures in a controllable manner via reasonable levels of epitaxial strain. In addition to quantum confinement effects, strain in ZnSe/ZnTe heterostructures may thus be viewed as a powerful degree of freedom that can enable the rational design of optoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Temperature dependence of Raman shifts in layered ReSe{sub 2} and SnSe{sub 2} semiconductor nanosheets

Transition metal dichalcogenides (TMDCs) are attractive for variety of nanoscale electronics and optoelectronics devices due to their unique properties. Despite growing progress in the research field of TMDCs, many of their properties are still unknown. In this letter, we report measurements of Raman spectra of rhenium diselenide (ReSe{sub 2}) and tin diselenide (SnSe{sub 2}) layered semiconductor nanosheets as a function of temperature (70–400 K). We analyze the temperature dependence of the positions of eight ReSe{sub 2} modes and SnSe{sub 2} A{sub 1g} mode. All observed Raman mode shifts exhibit nonlinear temperature dependence at low temperatures which is explained by optical phonon decay process into two or three acoustics phonons. The first order temperature coefficients (χ), determined for high temperatures, of rhenium diselenide Raman modes are in the range between −0.0033 and −0.0118 cm{sup −1}/K, whereas χ of tin diselenide A{sub 1g} mode was −0.0129 cm{sup −1}/K. Our findings are useful for further analysis of phonon and thermal properties of these dichalcogenide layered semiconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electrocaloric effect and luminescence properties of lanthanide doped (Na{sub 1/2}Bi{sub 1/2})TiO{sub 3} lead free materials

Polycrystalline lead-free Sodium Bismuth Titanate (NBT) ferroelectric ceramics doped with rare earth (RE) element are prepared using solid state reaction method. Optical, ferroelectric, and electrocaloric properties were investigated. The introduction of RE{sup 3+} ions in the NBT host lattice shows different light emissions over the wavelength range from visible to near infrared region. The ferroelectric P-E hysteresis loops exhibit an antiferroelectric-like character near room temperature indicating possible existence of a morphotropic phase boundary. The enhanced electrocaloric response was observed in a broad temperature range due to nearly merged phase transitions. Coexistence of optical and electrocaloric properties is very promising for photonics or optoelectronic device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of calcination temperature on phase transformation of HfO{sub 2} nanoparticles

Oxides nanomaterials exhibit unique physical, chemical and structural properties and motivated a big research that focus in the integration of these materials for various optoelectronic device applications. In present work, hafnium oxide (HfO{sub 2}) nanoparticles (NPs) have been synthesized using precipitation method. Hafnium tetrachloride and sodium hydroxide has been used as starting precursors. Prepared oxide material has been characterized by X-Ray Diffraction (XRD), Fourier Transform Infra-Red (FTIR) and UV-Vis spectroscopy. The phase transformation from amorphous to monoclinic is observed with the increase in calcination temperature from 500 °C and 800 °C. In FTIR spectra, the characteristic bands at ν ∼ 758.53 and 509.57 cm{sup −1} reveals the monoclinic phase of prepared HfO{sub 2} NPs. UV-Vis spectroscopy shows an absorption peak at 204 nm and the bandgap calculated is 6.07 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Graphene surface plasmon polaritons with opposite in-plane electron oscillations along its two surfaces

We predict the existence of a surface plasmon polariton (SPP) mode that can be guided by a graphene monolayer, regardless of the sign of the imaginary part of its conductivity. In this mode, in-plane electron oscillations along two surfaces of graphene are of opposite directions, which is very different from conventional SPPs on graphene. Significantly, coating graphene with dielectric films yields a way to guide the SPPs with both sub-wavelength mode widths and ultra-long propagation distances. In particular, the mode characteristics are very sensitive to the chemical potential of graphene, so the graphene-based waveguide can find applications in many optoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Framework to predict optimal buffer layer pairing for thin film solar cell absorbers: A case study for tin sulfide/zinc oxysulfide

An outstanding challenge in the development of novel functional materials for optoelectronic devices is identifying suitable charge-carrier contact layers. Herein, we simulate the photovoltaic device performance of various n-type contact material pairings with tin(II) sulfide (SnS), a p-type absorber. The performance of the contacting material, and resulting device efficiency, depend most strongly on two variables: conduction band offset between absorber and contact layer, and doping concentration within the contact layer. By generating a 2D contour plot of device efficiency as a function of these two variables, we create a performance-space plot for contacting layers on a given absorber material. For a simulated high-lifetime SnS absorber, this 2D performance-space illustrates two maxima, one local and one global. The local maximum occurs over a wide range of contact-layer doping concentrations (below 10{sup 16 }cm{sup −3}), but only a narrow range of conduction band offsets (0 to −0.1 eV), and is highly sensitive to interface recombination. This first maximum is ideal for early-stage absorber research because it is more robust to low bulk-minority-carrier lifetime and pinholes (shunts), enabling device efficiencies approaching half the Shockley-Queisser limit, greater than 16%. The global maximum is achieved with contact-layer doping concentrations greater than 10{sup 18 }cm{sup −3}, but for a wider range of band offsets (−0.1 to 0.2 eV), and is insensitive to interface recombination. This second maximum is ideal for high-quality films because it is more robust to interface recombination, enabling device efficiencies approaching the Shockley-Queisser limit, greater than 20%. Band offset measurements using X-ray photoelectron spectroscopy and carrier concentration approximated from resistivity measurements are used to characterize the zinc oxysulfide contacting layers in recent record-efficiency SnS devices. Simulations representative of these present-day devices suggest that record efficiency SnS devices are optimized for the second local maximum, due to low absorber lifetime and relatively well passivated interfaces. By employing contact layers with higher carrier concentrations and lower electron affinities, a higher efficiency ceiling can be enabled.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Self-catalyzed growth of dilute nitride GaAs/GaAsSbN/GaAs core-shell nanowires by molecular beam epitaxy

Bandgap tuning up to 1.3 μm in GaAsSb based nanowires by incorporation of dilute amount of N is reported. Highly vertical GaAs/GaAsSbN/GaAs core-shell configured nanowires were grown for different N contents on Si (111) substrates using plasma assisted molecular beam epitaxy. X-ray diffraction analysis revealed close lattice matching of GaAsSbN with GaAs. Micro-photoluminescence (μ-PL) revealed red shift as well as broadening of the spectra attesting to N incorporation in the nanowires. Replication of the 4K PL spectra for several different single nanowires compared to the corresponding nanowire array suggests good compositional homogeneity amongst the nanowires. A large red shift of the Raman spectrum and associated symmetric line shape in these nanowires have been attributed to phonon localization at point defects. Transmission electron microscopy reveals the dominance of stacking faults and twins in these nanowires. The lower strain present in these dilute nitride nanowires, as opposed to GaAsSb nanowires having the same PL emission wavelength, and the observation of room temperature PL demonstrate the advantage of the dilute nitride system offers in the nanowire configuration, providing a pathway for realizing nanoscale optoelectronic devices in the telecommunication wavelength region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Band gap tuning and orbital mediated electron–phonon coupling in HoFe{sub 1−x}Cr{sub x}O{sub 3} (0 ≤ x ≤ 1)

We report on the evidenced orbital mediated electron–phonon coupling and band gap tuning in HoFe{sub 1−x}Cr{sub x}O{sub 3} (0 ≤ x ≤ 1) compounds. From the room temperature Raman scattering, it is apparent that the electron-phonon coupling is sensitive to the presence of both the Fe and Cr at the B-site. Essentially, an A{sub g} like local oxygen breathing mode is activated due to the charge transfer between Fe{sup 3+} and Cr{sup 3+} at around 670 cm{sup −1}, this observation is explained on the basis of Franck-Condon mechanism. Optical absorption studies infer that there exists a direct band gap in the HoFe{sub 1−x}Cr{sub x}O{sub 3} (0 ≤ x ≤ 1) compounds. Decrease in band gap until x = 0.5 is ascribed to the broadening of the oxygen p-orbitals as a result of the induced spin disorder due to Fe{sup 3+} and Cr{sup 3+} at B-site. In contrast, the increase in band gap above x = 0.5 is explained on the basis of the reduction in the available unoccupied d-orbitals of Fe{sup 3+} at the conduction band. We believe that above results would be helpful for the development of the optoelectronic devices based on the ortho-ferrites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Role of many-body effects in the coherent dynamics of excitons in low-temperature-grown GaAs

Femtosecond four-wave mixing experiments on low-temperature-grown (LT-) GaAs indicate a polarization-dependent nonlinear optical response at the exciton, which we attribute to Coulomb-mediated coupling between excitons and electron-hole pairs simultaneously excited by the broad-bandwidth laser pulses. Strong suppression of the exciton response through screening by carriers injected by a third pump pulse was observed, an effect that is transient due to rapid carrier trapping. Our findings highlight the need to account for the complex interplay of disorder and many-body effects in the design of ultrafast optoelectronic devices using this material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Radiative decay rates of impurity states in semiconductor nanocrystals

Doped semiconductor nanocrystals is a versatile material base for contemporary photonics and optoelectronics devices. Here, for the first time to the best of our knowledge, we theoretically calculate the radiative decay rates of the lowest-energy states of donor impurity in spherical nanocrystals made of four widely used semiconductors: ZnS, CdSe, Ge, and GaAs. The decay rates were shown to vary significantly with the nanocrystal radius, increasing by almost three orders of magnitude when the radius is reduced from 15 to 5 nm. Our results suggest that spontaneous emission may dominate the decay of impurity states at low temperatures, and should be taken into account in the design of advanced materials and devices based on doped semiconductor nanocrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Environmental stability of high-mobility indium-oxide based transparent electrodes

Large-scale deployment of a wide range of optoelectronic devices, including solar cells, critically depends on the long-term stability of their front electrodes. Here, we investigate the performance of Sn-doped In{sub 2}O{sub 3} (ITO), H-doped In{sub 2}O{sub 3} (IO:H), and Zn-doped In{sub 2}O{sub 3} (IZO) electrodes under damp heat (DH) conditions (85 °C, 85% relative humidity). ITO, IO:H capped with ITO, and IZO show high stability with only 3%, 9%, and 13% sheet resistance (R{sub s}) degradation after 1000 h of DH, respectively. For uncapped IO:H, we find a 75% R{sub s} degradation, due to losses in electron Hall mobility (μ{sub Hall}). We propose that this degradation results from chemisorbed OH- or H{sub 2}O-related species in the film, which is confirmed by thermal desorption spectroscopy and x-ray photoelectron spectroscopy. While μ{sub Hall} strongly degrades during DH, the optical mobility (μ{sub optical}) remains unchanged, indicating that the degradation mainly occurs at grain boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quantitative analysis of doped/undoped ZnO nanomaterials using laser assisted atom probe tomography: Influence of the analysis parameters

In the last decade, atom probe tomography has become a powerful tool to investigate semiconductor and insulator nanomaterials in microelectronics, spintronics, and optoelectronics. In this paper, we report an investigation of zinc oxide nanostructures using atom probe tomography. We observed that the chemical composition of zinc oxide is strongly dependent on the analysis parameters used for atom probe experiments. It was observed that at high laser pulse energies, the electric field at the specimen surface is strongly dependent on the crystallographic directions. This dependence leads to an inhomogeneous field evaporation of the surface atoms, resulting in unreliable measurements. We show that the laser pulse energy has to be well tuned to obtain reliable quantitative chemical composition measurements of undoped and doped ZnO nanomaterials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

On the role of spatial position of bridged oxygen atoms as surface passivants on the ground-state gap and photo-absorption spectrum of silicon nano-crystals

Silicon nano-crystals (NCs) are potential candidates for enhancing and tuning optical properties of silicon for optoelectronic and photo-voltaic applications. Due to the high surface-to-volume ratio, however, optical properties of NC result from the interplay of quantum confinement and surface effects. In this work, we show that both the spatial position of surface terminants and their relative positions have strong effects on NC properties as well. This is accomplished by investigating the ground-state HOMO-LUMO band-gap, the photo-absorption spectra, and the localization and overlap of HOMO and LUMO orbital densities for prototype ∼1.2 nm Si{sub 32–x}H{sub 42–2x}O{sub x} hydrogenated silicon NC with bridged oxygen atoms as surface terminations. It is demonstrated that the surface passivation geometry significantly alters the localization center and thus the overlap of frontier molecular orbitals, which correspondingly modifies the electronic and optical properties of NC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Plasmon resonance enhanced temperature-dependent photoluminescence of Si-V centers in diamond

Temperature dependent optical property of diamond has been considered as a very important factor for realizing high performance diamond-based optoelectronic devices. The photoluminescence feature of the zero phonon line of silicon-vacancy (Si-V) centers in Si-doped chemical vapor deposited single crystal diamond (SCD) with localized surface plasmon resonance (LSPR) induced by gold nanoparticles has been studied at temperatures ranging from liquid nitrogen temperature to 473 K, as compared with that of the SCD counterpart in absence of the LSPR. It is found that with LSPR the emission intensities of Si-V centers are significantly enhanced by factors of tens and the magnitudes of the redshift (width) of the emissions become smaller (narrower), in comparison with those of normal emissions without plasmon resonance. More interestingly, these strong Si-V emissions appear remarkably at temperatures up to 473 K, while the spectral feature was not reported in previous studies on the intrinsic Si-doped diamonds when temperatures are higher than room temperature. These findings would lead to reaching high performance diamond-based devices, such as single photon emitter, quantum cryptography, biomarker, and so forth, working under high temperature conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structural phase transition causing anomalous photoluminescence behavior in perovskite (C{sub 6}H{sub 11}NH{sub 3}){sub 2}[PbI{sub 4}]

Optical and structural properties of the organic-inorganic hybrid perovskite-type (C{sub 6}H{sub 11}NH{sub 3}){sub 2}[PbI{sub 4}] (abbreviated as C{sub 6}PbI{sub 4}) were investigated using optical absorption, photoluminescence (PL), and x-ray diffraction measurements. Room temperature, optical absorption measurements, performed on spin-coated films of C{sub 6}PbI{sub 4}, revealed two absorption bands at 2.44 and 3.21 eV. Upon 325 nm (3.815 eV) laser irradiation, strong green PL emission peaks were observed at 2.41 eV (P1) and 2.24 eV (P2) and assigned to free and localized excitons, respectively. The exciton binding energy was estimated at 356 meV. At low temperature, two additional emission bands were detected at 2.366 eV (P3) and a large band (LB) at 1.97 eV. The former appeared only below 40 K and the latter emerged below 130 K. The thermal dependence of the PL spectra revealed an abnormal behavior accompanied by singularities in the peak positions and intensities at 40 and 130 K. X-ray diffraction studies performed on powder and single crystals as a function of temperature evidenced significant changes of the interlayer spacing at 50 K and ∼138 K. Around 138 K, a commensurate to incommensurate structural phase transition occurred on cooling. It involves a symmetry breaking leading to a distortion of the PbI{sub 6} octahedron. The resulting incommensurate spatial modulation of the Pb–I distances (and Pb–I–Pb angles) causes a spatial modulation of the band gap, which is at the origin of the emergence of the LB below ∼130 K and the anomalous behavior of the position of P1 below 130 K. The change of the interlayer spacing in the 40-50 K range may in turn be related to the significant decrease of the intensity of P2 and the maximum emission of the LB. These results underline the intricate character of the structural and the PL properties of the hybrid perovskites; understanding such properties should benefit to the design of optoelectronic devices with targeted properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗