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Electronic materials nondestructive evaluation techniques, describing analytic tests for chemical, structural, electrical and optical characteristics determination
Correlated electron materials with molecular orbital states extending over transition metal clusters can host multiferroicity, spin frustration, and unconventional insulating phases. However, the fundamental criteria that govern cluster formation and stability remain unclear. Here, we identify a symmetry, correlation, and electron-filling-driven criteria that stabilize triangular metal trimers in materials displaying transition metal Kagome patterns. Using density functional theory and chemical bonding analysis, we show that trimer formation emerges when 6–8 electrons occupy molecular orbitals derived from transition metal d-states, achieving near-complete filling of bonding states while avoiding antibonding occupation, and correlations are of intermediate strength. This principle explains the stability of Nb 3 X 8 (X = Cl, Br, I), and more broadly, our findings offer a general design rule to obtain quantum materials with quantum states extended across transition metal clusters.
The electronic materials and is aimed at the establishment of quantitative relationships underlying crystal growth parameters, materials properties, electronic characteristics and device applications. The overall program evolves about the following main thrust areas: (1) crystal growth novel approaches to engineering of semiconductor materials; (2) investigation of materials properties and electronic characteristics on a macro and microscale; (3) surface properties and surface interactions with the bulk and ambients; (4) electronic properties controlling device applications and device performance.
HgZnSe and HgZnTe are electronic materials of interest for potential IR detector and focal plane array applications due to their improved strength and compositional stability over HgCdTe, but they are difficult to grow on Earth and to fully characterize. Conventional contact methods of characterization, such as Hall and van der Paw, although adequate for many situations are typically labor intensive and not entirely suitable where only very small samples are available. To adequately characterize and compare properties of electronic materials grown in low earth orbit with those grown on Earth, innovative techniques are needed that complement existing methods. This paper describes the implementation and test results of a unique non-contact method of characterizing uniformity, mobility, and carrier concentration together with results from conventional methods applied to HgZnSe and HgZnTe. The innovative method has advantages over conventional contact methods since it circumvents problems of possible contamination from alloying electrical contacts to a sample and also has the capability to map a sample. Non- destructive mapping, the determination of the carrier concentration and mobility at each place on a sample, provides a means to quantitatively compare, at high spatial resolution, effects of microgravity on electronic properties and uniformity of electronic materials grown in low-Earth orbit with Earth grown materials. The mapping technique described here uses a 1mm diameter polarized beam of radiation to probe the sample. Activation of a magnetic field, in which the sample is placed, causes the plane of polarization of the probe beam to rotate. This Faraday rotation is a function of the free carrier concentration and the band parameters of the material. Maps of carrier concentration, mobility, and transmission generated from measurements of the Faraday rotation angles over the temperature range from 300K to 77K will be presented. New information on band parameters, obtained by combining results from conventional Hall measurements of the free carrier concentration with Faraday rotation measurements, will also be presented. One example of how this type of information was derived is illustrated in the following figure which shows Faraday rotation vs wavelength modeled for Hg(l-x)ZnxSe at a temperature of 300K and x=0.07. The plasma contribution, total Faraday rotation, and interband contribution to the Faraday rotation, are designated in the Figure as del(p), FR tot, and del(i) respectively. Experimentally measured values of FR tot, each indicated by + , agree acceptably well with the model at the probe wavelength of 10.6 microns. The model shows that at the probe wavelength, practically all the rotation is due to the plasma component, which can be expressed as delta(sub p)= 2pi(e(sup 3))NBL/c(sup 2)nm*(sup 2) omega(sup 2). In this equation, delta(sub p) is the rotation angle due to the free carrier plasma, N is the free carrier concentration, B the magnetic field strength, L the thickness of the sample, n the index of refraction, omega the probe radiation frequency, c the speed of light, e the electron charge, and m* the effective mass. A measurement of N by conventional techniques, combined with a measurement of the Faraday rotation angle allows m* to be accurately determined since it is an inverse square function.
In this project, the specific effects of displacement damage due to the passage of protons and helium nuclei on some typical electronic materials will be evaluated and contrasted. As the electronic material absorbs the energetic proton and helium momentum, degradation of performance occurs, eventually leading to overall failure. Helium nuclei traveling at the same speed as protons are expected to impart more to the material displacement damage; due to the larger mass, and thus momentum, of helium nuclei compared to protons. Damage due to displacement of atoms in their crystalline structure can change the physical properties and hence performance of the electronic materials.
The imperfections in the grown crystals of electronic materials, such as compositional nonuniformity, dopant segregation and crystalline structural defects, are detrimental to the performance of the opto-electronic devices. Some of these imperfections can be attributed to effects caused by Earth gravity during crystal growth process and four areas have been identified as the uniqueness of material processing in reduced gravity environment. The significant results of early flight experiments, i.e. prior to space shuttle era, are briefly reviewed followed by an elaborated review on the recent flight experiments conducted on shuttle missions. The results are presented for two major growth methods of electronic materials: melt and vapor growth. The use of an applied magnetic field in the melt growth of electrically conductive melts on Earth to simulate the conditions of reduced gravity has been investigated and it is believed that the superimposed effect of moderate magnetic fields and the reduced gravity environment of space can result in reduction of convective intensities to the extent unreachable by the exclusive use of magnet on Earth or space processing. In the Discussions section each of the significant results of the flight experiments is attributed to one of the four effects of reduced gravity and the unresolved problems on the measured mass fluxes in some of the vapor transport flight experiments are discussed.
This presentation covers research being performed on computational nanotechnology, carbon nanotubes and fullerenes at the NASA Ames Research Center. Topics cover include: nanomechanics of nanomaterials, nanotubes and composite materials, molecular electronics with nanotube junctions, kinky chemistry, and nanotechnology for solid-state quantum computers using fullerenes.
This final technical report summarizes the research conducted under DOE Grant DE-SC0002623, "Properties of Electronic Materials," led by Principal Investigator Shengbai Zhang at Rensselaer Polytechnic Institute. Over the 16-year period, the project employed first-principles computational methods to investigate the structural, electronic, and dynamic properties of a wide range of electronic materials, with applications in energy technologies, optoelectronics, and data storage. Key areas included topological insulators, phase-change materials, graphene and two-dimensional systems, perovskites for photovoltaics, defect engineering in semiconductors, kagome lattices, and ultrafast carrier dynamics. The research resulted in 115 peer-reviewed publications, advancing fundamental understanding of material behaviors at the atomic scale and contributing to innovations in renewable energy, memory devices, and quantum materials. Findings have implications for improving energy efficiency, developing lead-free solar cells, and enabling high-speed data processing. The work has trained numerous graduate students and postdocs, fostering the next generation of computational materials scientists. The original goals were to develop theoretical models and computational tools to predict and optimize electronic properties of materials for energy applications. All objectives were accomplished, with no major departures from planned methodologies. Challenges in computational scaling were addressed through access to high-performance computing resources.
The nature and origin of deficiencies in bulk electronic materials for device fabrication are analyzed. It is found that gravity generated perturbations during their formation account largely for the introduction of critical chemical and crystalline defects and, moreover, are responsible for the still existing gap between theory and experiment and thus for excessive reliance on proprietary empiricism in processing technology. Exploration of the potential of reduced gravity environment for electronic materials processing is found to be not only desirable but mandatory.
The requirements for non-contact temperature measurement capabilities for electronic materials processing in space are assessed. Non-contact methods are probably incapable of sufficient accuracy for the actual absolute measurement of temperatures in most such applications but would be useful for imaging in some applications.
The temperature control and calibration issues encountered in the growth, processing, and characterization of electronic materials are summarized. The primary problem area is identified as temperature control during epitaxial materials growth. While qualitative thermal measurements are feasible and reproducibility is often achievable within a given system, absolute calibration is essentially impossible in many cases, precluding the possibility of portability from one system to another. The procedures utilized for thermal measurements during epitaxial growth are described, and their limitations discussed.
The fifth year of the Center for Advanced Materials was marked primarily by the significant scientific accomplishments of the research programs. The Electronics Materials program continued its work on the growth and characterization of gallium arsenide crystals, and the development of theories to understand the nature and distribution of defects in the crystals. The High Tc Superconductivity Program continued to make significant contributions to the field in theoretical and experimental work on both bulk materials and thin films and devices. The Ceramic Processing group developed a new technique for cladding YBCO superconductors for high current applications in work with the Electric Power Research Institute. The Polymers and Composites program published a number of important studies involving atomistic simulations of polymer surfaces with excellent correlations to experimental results. The new Enzymatic Synthesis of Materials project produced its first fluorinated polymers and successfully began engineering enzymes designed for materials synthesis. The structural Materials Program continued work on novel alloys, development of processing methods for advanced ceramics, and characterization of mechanical properties of these materials, including the newly documented characterization of cyclic fatigue crack propagation behavior in toughened ceramics. Finally, the Surface Science and Catalysis program made significant contributions to the understanding of microporous catalysts and the nature of surface structures and interface compounds.
Space environment effects on electronic components and materials
A growth experiment aimed at growing two selenium-doped gallium arsenide crystals, each of which are one inch in diameter and 3.45 inches in length, is described. Emphasis is placed on the effect of microgravity on the segregation behavior of electronic materials. The lessons learned from the 1975 ASTP mission have been incorporated in this experiment.
The possibility of an electric quadrupole Kondo effect for a non-Kramers doublet on a uranium (U) ion is a cubic metallic host is demonstrated by model calculations showing a Kondo upturn in the resistivity, universal quenching of the quadrupolar moment, and a heavy-electron anomaly in the electronic specific heat. With inclusion of excited crystal-field levels, some of the unusual magnetic-response data in the heavy-electron superconductor UBe13 may be understood. Structural phase transitions at unprecedented low temperatures may occur in U-based heavy-electron materials.
The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.
The bulk growth of solid solution alloys of mercury telluride and cadmium telluride is discussed. These alloys are usually described by the formula Hg1-xCdxTe, and are useful for the construction of infrared detectors. The electronic energy band gap can be controlled between zero and 1.6 electron volts by adjusting the composition x. The most useful materials are at x approximately 20%, suitable for detection wavelengths of about 10 micrometers. The problems of growing large crystals are rooted in the wide phase diagram of the HgTe-CdTe pseudobinary system which leads to exaggerate segregation in freezing, constitutional supercooling, and other difficulties, and in the high vapor pressure of mercury at the growth temperatures, which leads to loss of stoichiometry and to the necessity of working in strong, pressure resistant sealed containers.
Degradation and recovery of minority carriers in solar cells including lithium