Zinc oxide (ZnO) is a n-type transparent semiconductor which can be processed by low cost techniques (such as spray-pyrolysis and spin-coating) and can be applied as the active layer of thin-films transistors (TFTs). The electrical properties of ZnO films are strongly affected when the device is exposed to room conditions and/or UV-light, suggesting possible applications as UV or/and gas sensors. Atmospheric oxygen molecules adsorbed on ZnO surface act as charge traps, decreasing the material conductivity. The incidence of UV-light causes an increase of the material conductivity due to the photogeneration of electron-hole pairs via direct band-to-band transitions (classic photoconductivity process) and due to the desorption of oxygen molecules, which presents a relatively slower response and is a less understood mechanism. In the current paper, we study the influence of environmental parameters, such as temperature, humidity and UV-light intensity, on the electrical properties of spin-coated ZnO thin films to understand the role of the desorption mechanism on the photoconductivity process. The analysis of the device current vs. time curves shows the existence of two light-induced desorption mechanisms: i) one which increases the electrical conductivity of the ZnO film (desorption-like process) and ii) a second one which decreases the conductivity (adsorption-like process). A Plackett-Burman design of experiment (DOE) was used to study the influence of characterization factors like UV intensity, temperature and humidity on electrical parameters obtained from the experimental curves. We observed that the desorption-like process is a first order mechanism, exhibiting desorption rate proportional to n(t), where n(t) represents the adsorbate concentration as a function of the time, whereas the adsorption-like mechanism exhibits a desorption rate proportional to the forth power of n(t).

Silicon nanowires (SiNWs) show unique optoelectronic properties such as band gap, radiative and nonradiative relaxations. In this research, the optoelectronic properties of <211> SiNW are calculated by combining time-dependent density matrix methodology. Description of photo-excited dynamics processes is enabled by computing “on–the–fly” nonadiabatic couplings (NAC) between electronic and nuclear degrees of freedom using density functional theory (DFT). The dynamics of electronic degrees of freedom is propagated by the reduced density matrix with Redfield equation of motion. Oscillator strengths are used to compute radiative relaxation and to generate time resolved photoluminescence (PL) spectrum. Analysis of the simulated nonradiative decay shows that high-energy photoexcitation relaxes to the band gap edge on the order of 1 ps. We also simulate time-resolved emission spectra of the <211> SiNW that reveals optical emissions above the optical band gap. These emission features are attributed to the interband transitions. The results of this study can be useful for the material choice for optoelectronic applications.

Graphene oxide serves as a precursor to various technologies, which include batteries, biosensors, solar cells, and supercapacitors. Gold nanoparticles exhibit excellent electrochemical and photophysical properties, allowing for electronic absorption and the ability to absorb light energy at the plasmonic wavelength. Palladium nanoparticles are highly sensitive and functional in room temperature, making it an ideal metal for catalytic applications. We report the synthesis of functional graphene oxide from graphite flakes followed by the insertion of gold and palladium nanoparticles through an oleylamine ligand. In this report, the fermi level of graphene oxide (GOx), gold-graphene oxide (Au-GOx), and palladium-graphene oxide (Pd-GOx) was shown to be effectively controlled. Additionally, each system showed complete solubility in ethanol and in the case of Au-GOx, enhanced solubility was seen in tetrahydrofuran as well.

Nano-sized BiFeO3 were synthesized by sol-gel auto combustion method and report the effect of different annealing temperature (400 °C, 500 °C, 600 °C) on phase formation, morphology, magnetic and dielectric properties of synthesized bismuth ferrite (BiFeO3) nanoparticles. The phase formation of BFO nanoparticles were confirmed by X-ray diffraction pattern. Further, significant increment in particle size with increasing annealing temperature was estimated by field emission electron microscopy (FESEM). Magnetization curve showed the soft ferromagnetic behavior of the samples annealed at 400 OC and 500 OC that was explained on the basis of disturbance of spiral modulated long range antiferromagnetic order of bulk BFO. Dielectric response revealed decrease in dielectric constant with increasing annealing temperature. BFO is a room-temperature multiferroic material so it is potential candidate for various applications viz. Water waste treatment, gas sensors and photovoltaic cells in rural areas.

Simulation tools are playing an increasingly important role in materials science and engineering and beyond their well established importance in research and development, these tools have a significant pedagogical potential. We describe a set of online simulation tools and learning modules designed to help students explore important concepts in materials science where hands-on activities with high-fidelity simulations can provide insight not easily acquired otherwise. The online tools, which involve density functional theory and molecular dynamics simulations, have been designed with non-expert end-users in mind and only a few clicks are required to perform most simulations, yet they are powered by research-grade codes and expert users can access advanced options. All tools and modules are available for online simulation in nanoHUB.org and access is open and free of charge. Importantly, instructors and students do not need to download or install any software. The learning modules cover a range of topics from electronic structure of crystals and doping, plastic deformation in metals, and physical properties of polymers. These modules have been used in several core undergraduate courses at Purdue’s School of Materials Engineering, they are self contained, and are easy to incorporate into existing classes.

The study of the relationship among the manufacturing process, the structure and the property of materials can help to develop the new materials. The material images contain the microstructures of materials, therefore, the quantitative analysis for the material images is the important means to study the characteristics of material structures. Generally, the quantitative analysis for the material microstructures is based on the exact segmentation of the materials images. However, most material microstructures are shown with various shapes and complex textures in images, and they seriously hinder the exact segmentation of the component elements. In this research, machine learning method and complex networks method are adopted to the challenge of automatic material image segmentation. Two segmentation tasks are completed: on the one hand, the images of the titanium alloy are segmented based on the pixel-level classification through feature extraction and machine learning algorithm; on the other hand, the ceramic images are segmented with the complex networks theory. In the first task, texture and shape features near each pixel in titanium alloy image are calculated, such as Gabor filters, Hu moments and GLCM (Gray-Level Co-occurrence Matrix) etc.. The feature vector for the pixel can be obtained by arraying these features. Then, classification is performed with the random forest model. Once each pixel is classified, the image segmentation is completed. In the second task, a complex network structure is built for the ceramic image. Then, a clustering algorithm of complex network is used to obtain network connection area. Finally, the clustered network structure is mapped back to the image and getting the contours among the component elements. The experimental results demonstrate that these methods can accurately segment material images.

This manuscript describes low-voltage epoxy-carbon nanotube composites with highly nonlinear resistances. Carbon nanotube paste was deposited on interdigitated electrodes and I-V characteristics were obtained over different voltage ranges and at different sweep speeds. In most cases, the injection process into the electrode-composite interface region was dominant, with exponential voltage dependence of the current.

High-index materials such as silicon and III-V compounds have recently gained a lot of interest as a promising material platform for efficient photonic nanostructures. Because of the high refractive index, nanoparticles of such materials support Mie resonances and enable efficient light control and its confinement at the nanoscale. Here we propose a design of nanostructure with multipole resonances where optical nanoantennas are made out of transition metal dichalcogenide, in particular, tungsten disulfide WS2. Transition metal dichalcogenide (TMDCs) possess a high refractive index and strong optical anisotropy because of their layered structure and are promising building blocks for next-generation photonic devices. Strong anisotropic response results in different components of TMDC permittivity and the possibility of tailoring nanostructure optical properties by choosing different axes and adjusting dimensions in design. The proposed periodic array of TMDC nanoantennas can be used for controlling optical resonances in the visible and near-infrared spectral ranges and engineering efficient ultra-thin optical components with nanoscale light confinement.

Many novel materials are being actively considered for quantum information science and for realizing high-performance qubit operation at room temperature. It is known that deep defects in wide-band gap semiconductors can have spin states and long coherence times suitable for qubit operation. We theoretically investigate from ab-initio density functional theory (DFT) that the defect states in the hexagonal silicon carbide (4H-SiC) are potential qubit materials. The DFT supercell calculations were performed with the local-orbital and pseudopotential methods including hybrid exchange-correlation functionals. Di-vacancies in SiC supercells yielded defect levels in the gap consisting of closely spaced doublet just above the valence band edge, and higher levels in the band gap. The divacancy with a spin state of 1 is charge neutral. The divacancy is characterized by C-dangling bonds and a Si-dangling bonds. Jahn-teller distortions and formation energies as a function of the Fermi level and single photon interactions with these defect levels will be discussed. In contrast, the anti-site defects where C, Si are interchanged have high formation energies of 5.4 eV and have just a single shallow defect level close to the valence band edge, with no spin. We will compare results including the defect levels from both the electronic structure approaches.

Traditional synthesis of high-performance bulk ferrites include complex sintering procedures where temperature and soak times to obtain high densities and excellent magnetic properties. Most ferrites must be sintered at hundreds degree centigrade approaching or surpassing 1000oC, and for YIG (yttrium iron garnet), the sintering temperature should be approximately 1450°C. The high sintering temperatures limit the applications of ferrites, for example, the low temperature co-sintering of ceramics with silver electrodes and/or ground planes. For decades, researchers have explored the use of ion-doping, sintering aids, and microstructural refinement. Here, we study the optimization of the sintering profile including multiples temperature and soak times for doped Bi-YIG simples. The results show an improvement in soft magnetic and gyromagnetic properties attributed to the homogenization of grain size and morphology.

Effects of Cr addition to TiAl alloy on the phase equilibria among β/α/α2/γ Phases and phase transformation pathways within the temperature range of 1523 K∼1073 K were investigated using several alloys in the composition of interest. In between 1473 K and 1373 K, The slope of β/α tie-line in the three-phase coexisting region of β+α+γ remains basically unchanged. However, this slope drastically rotates in a clockwise direction, in between 1373 K and 1273 K and below the eutectoid reaction temperature in the binary system (1400 K). This is a strong indication that α-phase exists even below the 1400 K, i.e. addition of Cr stabilizes α against α2 and the three-phase coexisting region of β+α2+γ at lower temperatures is formed through a ternary eutectoid reaction (α → β+α2+γ) with decreasing temperature. This three-phase tie-triangle moves towards lower Al content in phase diagram. This suggests that Cr addition results in increase of the volume fraction of γ-phase with decreasing temperature even in alloys with low Al content.

Sol-gel blends are created using a combination of a high refractive index (n∼2.4) TiO2 based sol-gel and a low refractive index (n∼1.5) SiO2 based sol-gel. The blends are prepared with different ratios of sol-gels and films are created using the spin coating method on silicon and ITO-on-glass substrates. The film thickness, refractive index, and dielectric constants of the resulting films are measured using profilometry, prism coupling, and LCR measurements, respectively. Results show that including more SiO2 based sol-gel in the initial mixture creates thicker films ranging from 1-7 μm, but results in lower refractive index and lower dielectric constants. This is consistent with expectations due to SiO2 having a lower refractive index and dielectric constant than titania over a range of wavelengths andfrequencies. The ability to fine tune the properties is explored.

Zoledronate (Zol) is a bone-preserving/ anti-tumoral drug that is widely used for the treatment of many cancers including spinal bone metastases. High systemic Zol doses required to elicit an adequate effect in the spine often lead to significant side effects, limiting its prolonged use and effectiveness. Here, we aim to provide an alternative strategy to locally deliver Zol at the tumor site. We show that nanoporous 3D-printed scaffolds can be loaded with Zol and possess the ability to release Zol (10-28%) over a sustained period. Additionally, we demonstrate that Zol-impregnated scaffolds, mostly Gel Lay, impair the proliferation of the prostate cancer cell line LAPC4 and the prostate-induced bone metastasis cells in vitro. 3D-printed nanoporous polymers offer a novel and versatile opportunity for potential local delivery of drugs in future clinical settings. These polymers can decrease systemic exposure and related side effects of Zol while at the same time concentrating the drug effect at the tumor site thereby inhibiting tumor proliferation. Also, these scaffolds could be co-printed or coupled with other materials to produce custom implants that offer better structural support for bone growth at the tumor site following resection.

BiCuTeO is a potential thermoelectric material owing to its low thermal conductivity and high carrier concentration. However, the thermoelectric performance of BiCuTeO is still below average and has much scope for improvement. In this study, we manipulated the nominal oxygen content in BiCuTeO and synthesized BiCuTeOx (x = 0.94–1.06) bulks by a solid-state reaction and pelletized them by a cold-press method. The power factor was enhanced by varying the nominal oxygen deficiency due to the increased Seebeck coefficient. The thermal conductivity was also reduced due to the decrease in lattice thermal conductivity owing to the small grain size generated by the optimal nominal oxygen content. Consequently, the ZT value was enhanced by ∼11% at 523 K for stoichiometric BiCuTeO0.94 compared to BiCuTeO. Thus, optimal oxygen manipulation in BiCuTeO can enhance the thermoelectric performance. This study can be applied to developing oxides with high thermoelectric performances.

Wave energy converters have been developed and commercialized in past decades; they have now faced numerous challenges of large volume sizes, environmental hazards, and high costs of deployment, components and maintenance. To address these challenges and make a wave energy converter practically available for various applications at a reasonable cost, we have developed a soft wave energy harvester that integrated low-cost soft material structures and piezoelectric-based Macro Fiber Composite (MFC). This integrated soft wave energy converter has a straightforward fabrication process and structure that can harvest energy from a broad working frequency of waves. The innovative design combined low-cost and commercially available materials and formed a harvester that addressed the aforementioned problems of commercially available harvesters. Additionally, the low cost and simple design are scalable for large energy conversion in the future. The energy conversion performance of the proposed platform has been investigated in a wave flume with low-frequency incoming waves (<2Hz). The soft energy conversion platform is hung like a curtain and produces a maximum 487nW. Also, the low cost and durable encapsulation can protect the electrical properties of MFCs and circuits, and a single harvester can last through all experiment steps without any degradation, which was more than 170 hours.

The hot rolling process reduces a slab passing through a series of work-rolls to obtain a strip of target thickness. Developing robust, efficient, and accurate simulation methods improve the process. This research aims to minimize the hot rolling time, bending of work rolls, thermal crown, and wear of work rolls, subject to some process constraints. The problem solution is by using a multi-objective genetic algorithm with four function objectives. The second generation of the Non-dominated Sorting Genetic Algorithm was chosen to solve the problem of this research. A probed constitutive model has been incorporated into the algorithm to compute the flow stress as a function of the chemical composition of steels. The algorithm implemented to minimize the four objectives proposed obtained the optimal schedule and associated makespan.

The drying process, self-assembly of the proteins and the phase separation of a thermotropic liquid crystal (LC) from an initial aqueous solution represent a rich area of study. A focus of this work is to compare the behavior of two different proteins, bovine serum albumin [BSA] and lysozyme [Lys] in the ternary system through optical microscopy. During the drying process, the intensity profile shows three regimes in the presence of LC whereas no intensity variation is observed in its absence in both protein drops. The striking outcome is the presence of an umbilical defect of [+1] strength in every domain near the edge of BSA drop, whereas, each domain has a central dark region surrounded by a bright region in the dried Lys drop. Finally, the crack spacing in the dried Lys drop is reduced in the presence of LC whereas, no significant difference is found in the dried BSA drop.