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Recent advancements in computing technologies coupled with the need to make sense of large amounts of raw data have renewed much interest in data-driven materials design and discovery. Traditional materials science research relies heavily on experimental data to gauge the properties of materials. However, this paradigm is purely based on trial and error and ongoing research can take decades to discover new materials. Data-driven modeling tools such as machine learning and its proven libraries can help speed up the materials' discovery process through the implementation of powerful algorithms on readily available material datasets mined from the ever-increasing private- and government-funded material databases. In this Perspective, we applied various machine learning models on tens of hundreds of thermoelectric compounds obtained from density functional theory calculation results. In our preliminary analysis, we made use of pymatgen and the powerful materials science library matminer to add and explore key material features that have the propensity to accurately predict our achievable target output. We evaluated the accuracy and performance of our models with the coefficient of determination (R2), the root mean square error, and K-fold cross-validation metrics and identified the most important descriptors for our materials. Finally, we reviewed the current state-of-the-art in data-driven thermoelectric materials' design and discovery, its current challenges, and prospects. [ABSTRACT FROM AUTHOR]

Thin-film transparent heaters (TFTHs) are gaining popularity in optoelectronics and a variety of domestic applications, including smart windows, car defrosters, and other devices. The deposition and characterization of TFTHs made of gallium-doped zinc oxide (GZO) are presented in this work. GZO thin films were deposited via pulsed laser deposition on glass substrates with varying oxygen partial pressures from 0 to 10 mTorr during deposition. The samples demonstrated very low sheet resistance values between 5 and 17 Ω/sq from 0 to 10 mTorr, respectively. UV/vis transmission spectra revealed that TFTHs have a high optical transparency above 80%. GZO-based TFTHs demonstrated a consistent and repeatable joule heating effect, with temperatures reaching 76 °C with a low input voltage of 10 V. This research could guide the future use of GZO as a transparent conducting oxide material for many potential cost-effective applications from low-powered electronics to lightweight and wearable devices. [ABSTRACT FROM AUTHOR]

A series of different high κ dielectrics such as HfO2, ZrO2, and Al2O3 thin films were studied as an alternative material for the possible replacement of traditional SiO2. These large areas, as well as conformal dielectrics thin films, were grown by the atomic layer deposition technique on a p-type silicon substrate at two different deposition temperatures (150 and 250 °C). Atomic force microscopic study reveals that the surface of the films is very smooth with a measured rms surface roughness value of less than 0.4 nm in some films. After the deposition of the high κ layer, a top metal electrode was deposited onto it to fabricate metal oxide semiconductor capacitor (MOSCAP) structures. The I–V curve reveals that the sample growth at high temperatures exhibits a high resistance value and lower leakage current densities. Frequency-dependent (100 kHz to 1 MHz) C–V characteristics of the MOSCAPs were studied steadily. Furthermore, we have prepared a metal oxide semiconductor field-effect transistor device with Al-doped ZnO as a channel material, and the electrical characteristic of the device was studied. The effect of growth temperature on the structure, surface morphology, crystallinity, capacitance, and dielectric properties of the high κ dielectrics was thoroughly analyzed through several measurement techniques, such as XRD, atomic force microscopy, semiconductor parameter analysis, and ultraviolet-visible spectroscopy. [ABSTRACT FROM AUTHOR]

Layered structure bismuth telluride and molybdenum disulfide thin films were successfully deposited on different substrates using radio-frequency magnetron sputtering technique. The structural, morphological, and thermoelectric transport properties of bismuth telluride and molybdenum disulfide thin films have been investigated systematically to fabricate high-efficient thermal energy harvesting thermoelectric device. The magnitude of the Seebeck coefficient of bismuth telluride thin films decreases with increase in film thickness. Bismuth telluride grown at 350 °C for 10 min, which is approximately 120 nm, displays a maximum Seebeck coefficient of −126 μV K−1 at 435 K. The performance shows strong temperature dependence when the films were deposited at 300 °C, 350 °C, and 400 °C. The power factor increases from 0.91 × 10−3 W/mK2 at 300 K to about 1.4 × 10−3 W/mK2 at 350 K. Molybdenum disulfide films show the positive Seebeck coefficient values and their Seebeck coefficient increases with film thickness. The AFM images of bismuth telluride thin films display a root-mean-square (rms) roughness of 32.3 nm and molybdenum disulfide thin films show an rms roughness of 6.99 nm when both films were deposited at 350 °C. The open-circuit voltage of the pn-junction thermoelectric generator (TEG) device increases with increase in ΔT to about 130 mV at ΔT = 120 °C. We have demonstrated a highly efficient pn-junction TEG device for waste heat recovery applications. [ABSTRACT FROM AUTHOR]

Vanadium oxide (VO2) thin films have drawn significant research and development interest in recent years because of their intriguing physical origin and wide range of functionalities useful for many potential applications, including infrared imaging, smart windows, and energy and information technologies. However, the growth of highly epitaxial films of VO2, with a sharp and distinct controllable transition, has remained a challenge. Here, we report the structural and electronic properties of high quality and reproducible epitaxial thin films of VO2, grown on c-axis oriented sapphire substrates using pulsed laser deposition at different deposition pressures and temperatures, followed by various annealing schedules. Our results demonstrate that the annealing of epitaxial VO2 films significantly enhances the Semiconductor to Metal Transition (SMT) to that of bulk VO2 transition. The effect of oxygen partial pressure during the growth of VO2 films creates a significant modulation of the SMT from around room temperature to as high as the theoretical value of 68 °C. We obtained a bulk order transition ≥104 while reducing the transition temperature close to 60 °C, which is comparatively less than the theoretical value of 68 °C, demonstrating a clear and drastic improvement in the SMT switching characteristics. The results reported here will open the door to fundamental studies of VO2, along with tuning of the transition temperatures for potential applications for multifunctional devices. [ABSTRACT FROM AUTHOR]

Substrate-induced electron energy band alignments of ultrathin molybdenum disulfide (MoS2) films are investigated using photoemission spectroscopy. Thin layer MoS2/Al2O3 and MoS2/ZrO2 interfaces show valence band offset (VBO) values of 3.21 eV and 2.77 eV, respectively. The corresponding conduction-band offset (CBO) values are 3.63 eV and 1.27 eV. Similarly, the calculated VBO and CBO values for an ultrathin layer of MoS2/SiO2 are estimated to be 4.25 and 2.91 eV, respectively. However, a very thick layer of MoS2 on Al2O3 and ZrO2 layers increases the CBO and VBO values by 0.31 eV and 0.2 eV, respectively, due to the shifting of the Mo 4dz2 band toward the Fermi level. The atomic force microscopy images show that the films are atomically smooth and favor the formation of a high-quality interface between the substrate and the film. The investigated luminescence spectra reveal that the MoS2 films show very strong interactions with different high-k surfaces, whereas the Raman spectrum is only weakly influenced by the different dielectric substrates. This interesting finding encourages the application of high-k oxide insulators as gate materials in MoS2-based complementary metal-oxide semiconductors and other electronic devices. [ABSTRACT FROM AUTHOR]

The addition of suitable metallic dopants into the indium or zinc oxide matrix is essential to obtain transparent conducting oxide (TCO) thin films for high-performance optoelectronics devices. However, scarcity of indium is one of the major challenges for the common use of indium doped tin oxide (ITO) as a TCO material for future state-of-the-art devices. To overcome the challenge, doped zinc oxide is used an alternative material for traditional ITO and retains both high transparency and electrical conductivity. One such potential material is gallium-doped zinc oxide (GZO). GZO thin films were deposited onto glass as well as Kapton substrates using the pulsed laser deposition technique. Structural, optical, and electro-thermal properties of these films were studied to assess the performance of the films as thin-film transparent heaters. The samples show a good transmittance value greater than 85% in the visible range of the electromagnetic spectrum. At room temperature, the electrical resistivity of GZO films showed a value of 110.46 × 10−4 Ω cm on glass and 2.90 × 10−4 Ω cm on the Kapton substrate, followed by a Joule heating effect, with temperatures reaching more than 120 °C at an applied voltage of ∼12 V. This high transparency, cost-effectiveness, low sheet resistance, and small surface roughness make GZO a unique and potential candidate for various practical applications not only as a transparent electrode but also as an indium free thin-film transparent heater and an affordable transparent conducting oxide in displays. [ABSTRACT FROM AUTHOR]

With a metal to insulator transition (MIT) temperature of ∼68 °C to 70 °C, which is close to room temperature (RT), vanadium oxide (VO2) has piqued interest in research communities for several applications, such as Mott-transistors and smart windows. This unique characteristic and multi-faceted application of VO2 makes it ideal for several fields, from consumer electronics to defense applications. However, despite this advantage over several other materials, VO2 has some serious shortcomings. In this paper, we attempt to address these issues, such as higher than RT transition temperature, metastability of the material, and its need for a separate heater layer to trigger the MIT, by using a stoichiometrically downgraded multi-layered structure that can both demonstrate the MIT property and serve as an embedded heater layer. This eliminates the need to use a system with a different material such as aluminum-doped zinc oxide. By using the multi-layered structure, we were able to achieve a transition temperature of ∼48 °C, which is ∼22 °C lower than the transition temperature of bulk VO2 films. We also noted a reduction of over 50% in transmission in the infra-red region by application of less than 15 V, as well as an enhancement of ∼10% in the visible region transmission beyond the MIT temperature, which demonstrates the potential of this structure to be used as an energy-efficient smart window device. [ABSTRACT FROM AUTHOR]

With the development of electronic devices towards miniaturization, light weight and integration, dielectric thin film-capacitors for recoverable energy storage applications have attracted ever-growing interests owing to their fast charging and discharging rate. In continuation to our investigations for achieving high energy density, we have grown lead free BaZr0.2Ti0.8O3 (BZT)/Ba0.7Ca0.3TiO3 (BCT) heterostructures and studied the structural, dielectric, ferroelectric and energy density characteristics. The BZT/BCT bilayer epitaxial heterostructures were grown on La0.67Sr0.33MnO3 (LSMO) buffered LaAlO3 (LAO) single crystal substrate by optimized pulsed laser deposition technique. The ferroelectric phase transition has been probed above room temperature with relaxor behavior. These nanostructures show high discharge and charge energy densities of 9.74 and 26.55 J/cm3, respectively. These heterostructures show high dielectric permittivity, large polarization and high energy density characteristics well above room temperature which may be useful for both high power and energy density device applications. [ABSTRACT FROM AUTHOR]

Comprehensive and systematic electrical studies were performed on fabrication of high quality SiO2 thin films MOS capacitor using the robust, novel, and simple atomic layer deposition (ALD) technique using highly reactive ozone and tris (dimethylamino) silane (TDMAS) precursors. Ideal capacitance-voltage curve exhibits a very small frequency dispersion and hysteresis behavior of the SiO2 MOS capacitor grown at 1s TDMAS pulse, suggesting excellent interfacial quality and purity of the film as probed using x-ray photoelectron studies. The flat-band voltage of the device shifted from negative toward positive voltage axis with increase of TDMAS pulses from 0.2 to 2 s. Based on an equivalent oxide thickness point of view, all SiO2 films have gate leakage current density of (5.18 × 10-8 A/cm²) as well as high dielectric break down fields of more than (~10 MV/cm), which is better and comparable to that of thermally grown SiO2 at temperatures above 800°C. These appealing electrical properties of ALD grown SiO2 thin films enable its potential applications such as high-quality gate insulators for thin film MOS transistors, as well as insulators for sensor and nanostructures on nonsilicon substrates. [ABSTRACT FROM AUTHOR]