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DOE OSTI2017

Structural, electronic and optical properties of monoclinic Na{sub 2}Ti{sub 3}O{sub 7} from density functional theory calculations: A comparison with XRD and optical absorption measurements

Powder samples of bulk monoclinic sodium trititanate Na{sub 2}Ti{sub 3}O{sub 7} were prepared carefully by solid state reaction, and its monoclinic P2{sub 1}/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E{sub g}=3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na{sub 2}Ti{sub 3}O{sub 7} optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and optoelectronic properties were obtained. • An experimental (theoretical) indirect gap of 3.5 (3.25) eV is predicted. • Heavy electrons and anisotropic holes rule the conductivity. • Ti-O bond lengths and charge states probably cause oxygen reactivity variations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Tunable photoluminescence of CsPbBr{sub 3} perovskite quantum dots for light emitting diodes application

All-inorganic cesium lead halide (CsPbBr{sub 3}) perovskite quantum dots (QDs), as one kind of promising materials, have attracted considerable attention in optoelectronic applications. Herein, we synthesized the colloidal CsPbBr{sub 3} QDs with tunable photoluminescence (PL) (493–531 nm) by adjusting the reaction temperatures, which revealed narrow emission bandwidths of about 25 nm. The average diameters of the QDs could be adjusted from 7.1 to 12.3 nm as the temperature increased from 100 °C to 180 °C. Moreover, the radiative lifetimes of CsPbBr{sub 3} QDs were measured to be ~ 2 ns, and the single QD fluorescence intensity time trace results demonstrated its suppressed blinking emission. Moreover, green light emitting diodes by using CsPbBr{sub 3} QDs casted on blue LED chips were further fabricated, which provided potential applications in the field of display and lighting technology. - Graphical abstract: The graphical abstract shows photoluminescence spectra of CsPbBr{sub 3} quantum dots and one typical light emitting diodes device (inset: schematic diagram and optical image). Display Omitted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Zinc oxide nanowires

ZnO nanowires (NWs) have attracted much interest in the past decade because of their various remarkable physical properties and potential applications in a number of emerging areas such as low-voltage and short-wavelength optoelectronics, photonics, actuators, and solar cells. As a promising compound semiconductor, ZnO has a number of advantages over other materials such as low cost and efficient excitonic emission. Tremendous effort has been made in recent years, however, high quality ZnO NWs with well controlled structure and property, especially doping with p-type conductivity, is still unavailable for device fabrication. This paper reviews some of the fundamental aspects of ZnO NW research and showcases the importance of ZnO NWs with proper properties for future applications. It includes the synthesis and patterned growth, the challenge for p-type doping, basic properties of ZnO NWs, and their potential applications. It concludes with future prospects of this exciting material.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

Microstructures of the silicon carbide nanowires obtained by annealing the mechanically-alloyed amorphous powders

Silicon, graphite and boron nitride powders were mechanically alloyed for 40 h in argon. The as-milled powders were annealed at 1700 °C in nitrogen for 30 min. The annealed powders are covered by a thick layer of gray–green SiC nanowires, which are 300 nm to 1000 nm in diameter and several hundred microns in length. Trace iron in the raw powders acts as a catalyst, promoting the V–L–S process. It follows that the actual substances contributing to the growth of the SiC nanowires may be silicon, graphite and the metal impurities in the raw powders. The results from HRTEM and XRD reveal that the products contain both straight α/β-SiC nanowires and nodular α/β-SiC nanochains. It is interestingly found that 6H–SiC coexists with 3C–SiC in one nodular nanowire. This novel structure may introduce periodic potential field along the longitudinal direction of the nanowires, and may find applications in the highly integrated optoelectronic devices. - Graphical abstract: Display Omitted - Highlights: • SiC nanowires were prepared by annealing the mechanically alloyed amorphous powders. • SiC nanowires are 300 nm to 1000 nm in diameter and several hundred microns in length. • The products contain both straight α/β-SiC nanowires and nodular α/β-SiC nanochains. • Trace Fe in the raw powders acts as a catalyst, promoting the V–L–S process. • 6H–SiC coexists with 3C–SiC in one nodular SiC nanowire.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2018

Structural, optical and gas sensing properties of vertically well-aligned ZnO nanowires grown on graphene/Si substrate by thermal evaporation method

Highlights: • Vertically well-aligned ZnO NW arrays with high aspect ratio and extremely large-surface-volume ratio were synthesized on graphene/Si substrate without the aid of metal catalyst by a simple thermal evaporation. • The gas sensor based on the vertical ZnO NW arrays-graphene structure exhibited high sensitivity and rapid response/recovery characteristics to NO{sub 2} gas at 200oC, and could be used to detect NO{sub 2} gas at very low levels (2, 6, 10 ppm). • The excellent sensing performance is mainly because of the large specific surface area and the presence of oxygen-vacancies at the surface of ZnO NWs, together with the creation of p-n heterojunctions between n-type ZnO NW and p-type graphene. • The common defects and optical properties of the ZnO NW arrays-graphene structure were studied in detail. • The possible growth mechanism of vertically well-aligned ZnO NWs on graphene and the gas-sensing mechanism of sensors were proposed. - Abstract: We report catalyst-free vertical growth of high-density ZnO nanowire (NW) arrays on Si substrate with a graphene buffer layer by thermal evaporation method. Structural, surface morphology, chemical composition and optical properties of ZnO NWs were studied by Field emission scanning electron microscopy (FE-SEM), High-resolution transmission electron microscopy (HR-TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), photoluminescence (PL) and Raman spectroscopy. The results indicate that the grown ZnO NWs are single-crystalline and exhibit the hexagonal wurtzite crystal structure with a preferred orientation along the [0001] direction; all of the ZnO NWs vertically grow on the graphene/Si substrate. The majority of the as-grown NWs have diameters in the range of 250–300 nm and length up to several tens of micrometers, whereas a small portion of NWs have a diameter of approximately of 9–12 nm. Room temperature PL spectrum of the ZnO NWs exhibits a sharp and strong ultraviolet emission at 380 nm and a weak visible emission at around 516 nm. The role of graphene buffer layer in the vertical-aligned ZnO NW arrays growth and its improved optical properties is demonstrated. Importantly, the gas sensor based on these ZnO NWs exhibits high sensitivity and rapid response/recovery characteristics to NO{sub 2} gas at 200 °C, and can detect NO{sub 2} concentration as low as 2, 6 and 10 ppm. The excellent sensing performance is mainly due to the combination of the large specific surface area and the presence of oxygen-vacancies at the surface of ZnO NWs, together with the creation of p-n heterojunctions between n-type ZnO NW and p-type graphene. Such a ZnO NW/graphene structure is very promising for various applications, such as photonic, optoelectronic and sensor devices. In addition, the possible growth mechanism and the NO{sub 2} sensing gas mechanism of the ZnO NWs-graphene structure have been discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Underlying mechanism of structural transformation between GaSb and GaAs response to intense electronic excitation

Ion irradiation of semiconductors has emerged as a promising approach for fabricating self-organized nanosystems with high atomic precision, despite often being accompanied by undesirable phenomena. Exploring the mechanisms underlying structural transformations is crucial for assessing nanostructure array types under complex irradiation environments. By quantitatively calculating the thermodynamically driven processes and analyzing the impact of intrinsic structural parameters, distinct structural transformations in response to intense electronic excitation are systematically investigated in gallium antimonide (GaSb) and gallium arsenide (GaAs) systems. In high-energy regimes, the nanofibers layer of GaSb exhibits intriguing structural discrepancy, characterized by partial nanofibers with coherent boundaries, interspersed nanopores accompanied by antisite defects and Ga precipitates, distinguishing to a series of discontinuous latent tracks that emerged within cylindrical trajectories in GaAs. Furthermore, significant diffusion behaviors of the nanohillocks are discovered in GaAs, with higher average roughness than GaSb, driven by the gradient stress distribution influenced by the free-surface effects. The deposition energy for melting phase formation, Gibbs free energy, and Ga diffusion coefficients contribute to the distinctive structural features, evidencing relatively stable morphological configurations and higher irradiation resistance in GaAs. Consequently, special optoelectronic properties associated with structural discrepancies facilitate the design and optimization of material functionalities by irradiation technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Transformation of c-oriented nanowall network to a flat morphology in GaN films on c-plane sapphire

Highlights: {yields} High quality wurtzite structures GaN nanowall network formed on c-plane sapphire. {yields} Tapering of nanowalls at the apex cause electron confinement effects. {yields} Temperature dependent transformation of the six fold nanowall network to a flat morphology. {yields} Growth kinetics is influenced by adatom diffusion, interactions and bonding for GaN layer. -- Abstract: The work significantly optimizes growth parameters for nanostructured and flat GaN film in the 480-830 {sup o}C temperature range. The growth of ordered, high quality GaN nanowall hexagonal honeycomb like network on c-plane sapphire under nitrogen rich (N/Ga ratio of 100) conditions at temperatures below 700 {sup o}C is demonstrated. The walls are c-oriented wurtzite structures 200 nm wide at base and taper to 10 nm at apex, manifesting electron confinement effects to tune optoelectronic properties. For substrate temperatures above 700 {sup o}C the nanowalls thicken to a flat morphology with a dislocation density of 10{sup 10}/cm{sup 2}. The role of misfit dislocations in the GaN overlayer evolution is discussed in terms of growth kinetics being influenced by adatom diffusion, interactions and bonding at different temperatures. The GaN films are characterized by reflection high energy electron diffraction (RHEED), field emission scanning electron (FESEM), high resolution X-ray diffraction (HRXRD) and cathodoluminescence (CL).

36 MATERIALS SCIENCE↗

DOE OSTI2011

Conductive methyl blue-functionalized reduced graphene oxide with excellent stability and solubility in water

Graphical abstract: MB-rGO was synthesized by making use of {pi} stacking and water-solubility of MB to assist the hydrazine mediated reduction of graphene oxide (GO) in aqueous solution. The resulting MB-rGO shows excellent solubility and stability in aqueous solution, and the electrical conductivity of MB-rGO is almost two orders of magnitude larger than that of GO. Highlights: Black-Right-Pointing-Pointer Methyl blue (MB) stacks onto the plane of reduced graphene oxide (rGO) by strong {pi}-{pi} interactions. Black-Right-Pointing-Pointer Sulfo groups of MB prevent rGO from aggregating by electrostatic and steric repulsions. Black-Right-Pointing-Pointer MB-functionalized rGO (MB-rGO) shows excellent solubility and stability in aqueous solution. Black-Right-Pointing-Pointer Electrical conductivity of MB-rGO is almost two orders of magnitude larger than that of GO. -- Abstract: {pi} stacking and water-solubility of methyl blue (MB) are expected to facilitate the hydrazine mediated reduction of graphene oxide (GO) in aqueous environment. Our newly obtained MB-functionalized reduced graphene oxide (MB-rGO) exhibited excellent solubility and stability in water. The results showed that the MB molecules stacked non-covalently onto the basal plane of rGO while the sulfo groups of MB prevented the rGO from aggregation. In addition, the better electrical conductivity of MB-rGO than that of GO was analyzed. This novel conductive MB-rGO should have promising applications in diverse nanotechnological areas, such as electronic and optoelectronic devices, photovoltaics, sensors, and microfabrication.

36 MATERIALS SCIENCE↗

DOE OSTI2012

The impact of monolayer coverage, barrier thickness and growth rate on the thermal stability of photoluminescence of coupled InAs/GaAs quantum dot hetero-structure with quaternary capping of InAlGaAs

Highlight: Black-Right-Pointing-Pointer Coupled InAs/GaAs MQDs with (In{sub 0.21}Al{sub 0.21}Ga{sub 0.58}As + GaAs) caps are considered. Black-Right-Pointing-Pointer Monolayer coverage, barrier thickness and growth rate of the dots are the factors. Black-Right-Pointing-Pointer PL peaks for the samples are within 1.1-1.3 {mu}m; significant for IBSCs and lasers. Black-Right-Pointing-Pointer NPTP (non-resonant multi-phonon assisted tunneling process) effect on FWHM of PL. -- Abstract: The self-assembled InAs/GaAs MQDs are widely investigated for their potential application in optoelectronic devices like lasers and photovoltaics. We have explored the effect of QD growth rate and structural parameters like capping layer thickness on the morphology and optical properties of the MQD heterostructures overgrown with a combination capping of InAlGaAs and GaAs. The growth rate of the seed layers in the MQD samples is also varied to investigate its effect in the vertical stacking of the islands. The change in the morphology and the optical properties of the samples due to variation in growth and structural parameters are explained by the presence of strain in the QD structures, which arises due to lattice mismatch.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys

In this work, the bulk moduli and band gaps of M{sub x}Zn{sub 1−x}O (M = Be, Mg, Ca, Cd) alloys in the whole composition range were quantitatively calculated by using the electronegativity-related models for bulk modulus and band gap, respectively. We found that the change trends of bulk modulus and band gap with an increase of M concentration x are same for Be{sub x}Zn{sub 1−x}O and Cd{sub x}Zn{sub 1−x}O, while the change trends are reverse for Mg{sub x}Zn{sub 1−x}O and Ca{sub x}Zn{sub 1−x}O. It was revealed that the bulk modulus is related to the valence electron density of atoms whereas the band gap is strongly influenced by the detailed chemical bonding behaviors of constituent atoms. The current work provides us a useful guide to compositionally design advanced alloy materials with both good mechanical and optoelectronic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Structural transition in rare earth doped zirconium oxide: A positron annihilation study

Graphical abstract: New microstructural analysis and phase transition of rare earth doped mixed oxide compounds such as: Sm{sub 2−x}Dy{sub x}Zr{sub 2}O{sub 7} (where x = 0.0 ≤ x ≥ 2.0) that are potentially useful as solid oxide fuels, ionic conductors, optoelectronic materials and most importantly as radiation resistant host for high level rad-waste disposal, structural transition in the system is reported through positron annihilation spectroscopy as there is an indication in the X-ray diffraction analysis. Highlights: ► Zirconium oxide material doped with rare earth ions. ► The method of positron annihilation spectroscopy suggests a phase transition in the system. ► The crystal structure transformation from pure pyrochlore to defect fluorite type of structure is shown by X-ray diffraction results. -- Abstract: A series of compounds with the general composition Sm{sub 2−x}Dy{sub x}Zr{sub 2}O{sub 7} (where 0 ≤ x ≥ 2.0) were synthesized by chemical route and characterized by powder X-ray diffraction (XRD) analysis. The rare earth ion namely Sm{sup +3} in the compound was gradually replaced with another smaller and heavier ion, Dy{sup +3} of the 4f series, there by resulting in order–disorder structural transition, which has been studied by positron annihilation lifetime and Doppler broadening spectroscopy. This study reveals the subtle electronic micro environmental changes in the pyrochlore lattice (prevalent due to the oxygen vacancy in anti-site defect structure of the compound) toward its transformation to defect fluorite structure as found in Dy{sub 2}Zr{sub 2}O{sub 7}. A comparison of the changes perceived with PAS as compared to XRD analysis is critically assayed.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Facile synthesis of self-assembled SnO nano-square sheets and hydrogen absorption characteristics

Graphical abstract: Display Omitted Highlights: ► Self-assembled stannous oxide (SnO) 2D nano-square sheets have been synthesized. ► The average size of the nano-square sheets is about 200–400 nm. ► Direct optical band gap of 3.16 eV was acquired by using Davis–Mott model. ► The hydrogen absorption capacity of as-synthesized material was 1.194 wt.% comparatively good. -- Abstract: Stannous oxide is an important functional material which contributes to a wide range of applications in energy storage and optoelectronic devices. In the present study, the single crystalline self-assembled stannous oxide (SnO) 2D nano-square sheets have been synthesized with template-free hydrothermal growth method. The morphology, composition and structure were characterized by field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM) with selected area electron diffraction (SAED), energy dispersive X-ray (EDX), X-ray diffraction (XRD) and Raman spectroscopy, respectively. FESEM results have illustrated that the size of self-assembled 3D hierarchical polygon-shape structure of SnO is in the range of 8–12 μm and the average size of the nano-square sheets is about 100 nm. X-ray diffraction (XRD) and selected area electron diffraction (SAED) patterns have revealed that the prepared SnO nano-square sheets exist in single-crystalline nature. Two Raman modes A{sub 1g} = 211 cm{sup −1} and B{sub 1g} = 113 cm{sup −1} were observed by Raman spectroscopy, which is consistent with nano tetragonal phase SnO. Furthermore, the chemical valence of Sn and relative atomic composition of as-prepared SnO have been confirmed by X-ray photoelectron spectroscopy (XPS). Ultraviolet–visible–near infrared spectrophotometry was used to study the transmittance behavior of SnO nano-structures and direct optical band gap of 3.16 eV was acquired by using Davis–Mott model. The first ever study on hydrogen absorption characteristics of SnO nano-square sheets performed at 373 K shows good absorption capacity of 1.194 wt.%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Structural and optical properties of GaN and InGaN nanoparticles by chemical co-precipitation method

Highlights: ► First report on InGaN NPs by chemical co-precipitation method. ► There is no phase separation in InGaN NPs. ► Both NPs are suitable for optoelectronic devices in the visible region. ► First experimental observation of phonon mode at 272 cm{sup −1} for GaN NPs. ► First report on μ-Raman analysis for InGaN NPs. -- Abstract: A facile method for the synthesis of gallium nitride (GaN) and indium gallium nitride (InGaN) nanoparticles (NPs) has been reported by simple chemical co-precipitation method. The average diameters of the GaN and InGaN NPs were 12 nm and 38 nm respectively. GaN NPs show high crystalline quality with hexagonal structure while InGaN NPs exhibits some cubic inclusion by X-ray diffraction. Room-temperature photoluminescence analysis shows the near-band edge emission at 3.43 eV for GaN and a strong blue emission at 3.0 eV for In{sub 0.4}Ga{sub 0.6}N NPs. The E{sub 2}{sup H} phonon peaks from micro-Raman scattering at 567 cm{sup −1} for GaN and 564 cm{sup −1} for InGaN confirms the wurtzite nature of both the NPs. In addition, we have also assigned some other phonon modes of GaN associated with zone boundary K point of the Brillouin zone which is not experimentally observed for their bulk counterparts.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Y{sub 2}O{sub 3}:Yb/Er nanotubes: Layer-by-layer assembly on carbon-nanotube templates and their upconversion luminescence properties

Graphical abstract: Well-shaped Y{sub 2}O{sub 3}:Yb/Er nanotubes have been successfully synthesized on a large scale via layer-by-layer assembly on carbon nanotubes templates followed by a subsequent heat treatment process. The as-prepared Y{sub 2}O{sub 3}:Yb/Er nanotubes show a strong red emission corresponding to the {sup 4}F{sub 9/2}–{sup 4}I{sub 15/2} transition of the Er{sup 3+} ions under excitation at 980 nm. Display Omitted Highlights: ► Well-shaped Y{sub 2}O{sub 3}:Yb/Er nanotubes have been successfully synthesized. ► CNTs were used as templates for Y{sub 2}O{sub 3}:Yb/Er nanotubes. ► LBL assembly and calcination were used for preparation of Y{sub 2}O{sub 3}:Yb/Er nanotubes. ► The as-prepared Y{sub 2}O{sub 3}:Yb/Er nanotubes show a strong red emission. -- Abstract: Well-shaped Y{sub 2}O{sub 3}:Yb/Er nanotubes have been successfully synthesized on a large scale via layer-by-layer (LBL) assembly on carbon nanotubes (CNTs) templates followed by a subsequent heat treatment process. The crystal structure, element analysis, morphology and upconversion luminescence properties were characterized. XRD results demonstrate that the diffraction peaks of the samples calcinated at 800 °C or above can be indexed to the pure cubic phase of Y{sub 2}O{sub 3}. SEM images indicate that a large quantity of uniform and rough nanotubes with diameters of about 30–60 nm can be observed. The as-prepared Y{sub 2}O{sub 3}:Yb/Er nanotubes show a strong red emission corresponding to the {sup 4}F{sub 9/2}–{sup 4}I{sub 15/2} transition of the Er{sup 3+} ions under excitation at 980 nm, which have potential applications in such fields as nanoscale devices, molecular catalysts, nanobiotechnology, photonics and optoelectronics.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Large-scale synthesis of Lu{sub 2}O{sub 3}:Ln{sup 3+} (Ln{sup 3+} = Eu{sup 3+}, Tb{sup 3+}, Yb{sup 3+}/Er{sup 3+}, Yb{sup 3+}/Tm{sup 3+}, and Yb{sup 3+}/Ho{sup 3+}) microspheres and their photoluminescence properties

Graphical abstract: In this work, multicolor and monodisperse Lu{sub 2}O{sub 3}:Ln{sup 3+} (Ln{sup 3+} = Eu{sup 3+}, Tb{sup 3+}, Yb{sup 3+}/Er{sup 3+}, Yb{sup 3+}/Tm{sup 3+}, and Yb{sup 3+}/Ho{sup 3+}) microspheres were prepared by a homogeneous precipitation method followed by a subsequent calcination process. Display Omitted Highlights: ► Lu{sub 2}O{sub 3}:Ln{sup 3+} microspheres were prepared by a precipitation followed by a calcination process. ► Lu{sub 2}O{sub 3}:Eu{sup 3+}/Tb{sup 3+} samples exhibit respective red or green emissions. ► Lu{sub 2}O{sub 3}:Yb{sup 3+}/Er{sup 3+}/Tm{sup 3+}/Ho{sup 3+} exhibit emissions of green, blue, yellow-green, respectively. ► These finding may find potential applications in bioanalysis and field emission displays. -- Abstract: In this work, multicolor and monodisperse Lu{sub 2}O{sub 3}:Ln{sup 3+} (Ln{sup 3+} = Eu{sup 3+}, Tb{sup 3+}, Yb{sup 3+}/Er{sup 3+}, Yb{sup 3+}/Tm{sup 3+}, and Yb{sup 3+}/Ho{sup 3+}) microspheres were prepared by a homogeneous precipitation method followed by a subsequent calcination process. X-ray diffraction (XRD), Fourier transformed infrared (FT-IR), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), transmission electron microscopy (TEM), photoluminescence (PL) spectra, and cathodoluminescence (CL) spectra were employed to characterize the samples. Upon ultraviolet and low-voltage electron beams excitation, Lu{sub 2}O{sub 3}:Ln{sup 3+} (Ln{sup 3+} = Eu{sup 3+} and Tb{sup 3+}) samples exhibit respective bright red (Eu{sup 3+}, {sup 5}D{sub 0} → {sup 7}F{sub 2}) and green (Tb{sup 3+}, {sup 5}D{sub 4} → {sup 7}F{sub 5}) down-conversion (DC) emissions. Under 980 nm NIR irradiation, Lu{sub 2}O{sub 3}:Ln{sup 3+} (Ln{sup 3+} = Yb{sup 3+}/Er{sup 3+}, Yb{sup 3+}/Tm{sup 3+}, and Yb{sup 3+}/Ho{sup 3+}) exhibit characteristic up-conversion (UC) emissions of green (Er{sup 3+}, {sup 4}S{sub 3/2}, {sup 2}H{sub 11/2} → {sup 4}I{sub 15/2}), blue (Tm{sup 3+}, {sup 1}G{sub 4} → {sup 3}H{sub 6}) and yellow-green (Ho{sup 3+}, {sup 5}F{sub 4}, {sup 5}S{sub 2} → {sup 5}I{sub 8}), respectively. These finding may find potential applications in bioanalysis, optoelectronic and nanoscale devices, field emission displays, and so on.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Solvothermal synthesis of CeF{sub 3}: Er{sup 3+}, Yb{sup 3+} nanoplates with visible upconversion luminescence by 980 nm excitation

Graphical abstract: The visible upconversion emission including blue emission (487 nm), green emissions (523 nm, 546 nm) and red emission (654 nm) of Er{sup 3+}, Yb{sup 3+} in CeF{sub 3} nanoplates was observed under 980 nm excitation. The emission intensity increases remarkably with the increase of Er{sup 3+} content from x = 0.001 to 0.02 and then decreases obviously with the increase of Er{sup 3+} content ranging from x = 0.02 to 0.25. Highlights: ► CeF{sub 3}: Er{sup 3+}, Yb{sup 3+} nanoplates have been successfully synthesized by a solvothermal method with further calcinations. ► The visible upconversion emission of Er{sup 3+}, Yb{sup 3+} in CeF{sub 3} nanoplates was observed and never been reported before. ► The upconversion mechanisms of CeF{sub 3}: Er{sup 3+}, Yb{sup 3+} nanoplates have been investigated. -- Abstract: CeF{sub 3}: Er{sup 3+}, Yb{sup 3+} nanoplates have been successfully synthesized by a solvothermal method with further calcinations. The crystalline phase, size and optical properties were characterized using powder X-ray diffraction (XRD), field emission-scanning electron microscopy (FE-SEM), X-ray photoelectron spectroscopy (XPS), energy dispersive spectroscopy (EDS) and upconversion luminescence (UCL). All the as-prepared samples showed blue emission (487 nm), green emissions (523 nm, 546 nm) and red emission (654 nm) under 980 nm excitation. The main mechanism of upconversion is attributed to the energy transfer (ET) among Yb{sup 3+} and Er{sup 3+} ions in excited states. The results illustrate the large potential of this new class of material for photonic applications involving optoelectronics devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Studies on intrinsic defects related to Zn vacancy in ZnO nanoparticles

Graphical abstract: Display Omitted Highlights: ► Williamson–Hall analysis of ZnO indicates strain in the lattice and size is of 20 nm. ► PL shows a broad emission peak in visible range due to native defects. ► Raman active modes corresponding to P6{sub 3}mc and a few additional modes are observed. ► FTIR detects few local vibrational modes of hydrogen attached to zinc vacancies. ► V{sub Zn}-H and Zn + O divacancies are confirmed by PAS. -- Abstract: ZnO being a well known optoelectronic semiconductor, investigations related to the defects are very promising. In this report, we have attempted to detect the defects in ZnO nanoparticles synthesized by the conventional coprecipitation route using various spectroscopic techniques. The broad emission peak observed in photoluminescence spectrum and the non zero slope in Williamson–Hall analysis indicate the defects induced strain in the ZnO lattice. A few additional modes observed in Raman spectrum could be due to the breakdown of the translation symmetry of the lattice caused by defects and/or impurities. The presence of impurities can be ruled out as XRD pattern shows pure wurtzite structure. The presence of the vibrational band related to the Zn vacancies (V{sub Zn}), unintentional hydrogen dopants and their complex defects confirm the defects in ZnO lattice. Positron life time components τ{sub 1} and τ{sub 2} additionally support V{sub Zn} attached to hydrogen and to a cluster of Zn and O di-vacancies respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Structural and optical characterization of high-quality ZnO thin films deposited by reactive RF magnetron sputtering

Highlights: ► High-quality ZnO thin films were deposited at room temperature. ► Effect of O{sub 2} flow and RF sputtering voltages on properties of ZnO films were studied. ► O{sub 2}/Ar ratios played a key role in controlling optical properties of ZnO films. ► Photoluminescence intensity of the ZnO films strongly depended on O{sub 2}/Ar ratios. ► Crystallite size, stress and strain strongly depended on O{sub 2}/Ar ratios. - Abstract: ZnO thin films were deposited onto quartz substrates by radio frequency (RF) reactive magnetron sputtering using a Zn target. The structural and optical properties of the ZnO thin films were investigated comprehensively by X-ray diffraction (XRD), ultraviolet–visible and photoluminescence (PL) measurements. The effects of the oxygen content of the total oxygen–argon mixture and sputtering voltage in the sputtering process on the structural and optical properties of the ZnO films were studied systemically. The microstructural parameters, such as the lattice constant, crystallite size, stress and strain, were also calculated and correlated with the structural and optical properties of the ZnO films. In addition, the results showed that the crystalline quality of ZnO thin films improved with increasing O{sub 2}/Ar gas flow ratio from 2:8 to 8:2. XRD and PL spectroscopy revealed 800 V to be the most appropriate sputtering voltage for ZnO thin film growth. High-quality ZnO films with a good crystalline structure, tunable optical band gap as well as high transmittance could be fabricated easily by RF reactive magnetron sputtering, paving the way to obtaining cost-effective ZnO thin films transparent conducting oxides for optoelectronics applications.

36 MATERIALS SCIENCE↗