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2. The 2019 materials by design roadmap

Author

Alberi, Kirstin, Nardelli, Marco Buongiorno, Zakutayev, Andriy, Mitas, Lubos, Curtarolo, Stefano, Jain, Anubhav, Fornari, Marco, Marzari, Nicola, Takeuchi, Ichiro, Green, Martin L, Kanatzidis, Mercouri, Toney, Mike F, Butenko, Sergiy, Meredig, Bryce, Lany, Stephan, Kattner, Ursula, Davydov, Albert, Toberer, Eric S, Stevanovic, Vladan, Walsh, Aron, Park, Nam-Gyu, Aspuru-Guzik, Alán, Tabor, Daniel P, Nelson, Jenny, Murphy, James, Setlur, Anant, Gregoire, John, Li, Hong, Xiao, Ruijuan, Ludwig, Alfred, Martin, Lane W, Rappe, Andrew M, Wei, Su-Huai, and Perkins, John

Subjects
Engineering, Materials Engineering, Affordable and Clean Energy, Climate Action, density functional theory, materials genome initative, materials design, high-throughput methods, energy applications, Physical Sciences, Applied Physics, Physical sciences
Abstract

Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesis and characterization. The increased use of computational tools, the generation of materials databases, and advances in experimental methods have substantially accelerated these activities. It is therefore an opportune time to consider future prospects for materials by design approaches. The purpose of this Roadmap is to present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed. The various perspectives cover topics on computational techniques, validation, materials databases, materials informatics, high-throughput combinatorial methods, advanced characterization approaches, and materials design issues in thermoelectrics, photovoltaics, solid state lighting, catalysts, batteries, metal alloys, complex oxides and transparent conducting materials. It is our hope that this Roadmap will guide researchers and funding agencies in identifying new prospects for materials design.

Published
2019

14. Determination of work functions in the [Ta.sub.1-x] [Al.sub.x] [N.sub.y]/Hf [O.sub.2] advanced gate stack using combinatorial methodology

Author

Chang, Kao-Shuo, Green, Martin L., Hattrick-simpers, Jason R., Takeuschi, Ichiro, Suehle, John S., Celik, Ozgur, and Gendt, Stefan De

Subjects
Aluminum -- Electric properties, Annealing -- Usage, Metal oxide semiconductors -- Composition, Metal oxide semiconductors -- Thermal properties, Silicon -- Electric properties, Tantalum -- Electric properties, Business, Electronics, Electronics and electrical industries
Abstract

The efficiency of combinatorial methodology applied to [Ta.sub.1-x] [Al.sub.x] [N.sub.y] alloys as metal gates on Hf [O.sub.2] for complementary metal-oxide-semiconductor applications is demonstrated. Results show that the small values of fixed oxide charges in the Si[O.sub.2]/Si interface when annealed at 900 degree centigrade makes [Ta.sub.1-x] [Al.sub.x] [N.sub.y] a potential replacement for polysilicon for p-channel metal-oxide-semiconductor applications.

Published
2008

18. An Inter-Laboratory Study of Zn–Sn–Ti–O Thin Films using High-Throughput Experimental Methods

Author

Hattrick-Simpers, Jason R., primary, Zakutayev, Andriy, additional, Barron, Sara C., additional, Trautt, Zachary T., additional, Nguyen, Nam, additional, Choudhary, Kamal, additional, DeCost, Brian, additional, Phillips, Caleb, additional, Kusne, A. Gilad, additional, Yi, Feng, additional, Mehta, Apurva, additional, Takeuchi, Ichiro, additional, Perkins, John D., additional, and Green, Martin L., additional

Published
2019
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19. Thermocyclic stability of candidate Seebeck coefficient standard reference materials at high temperature.

Author

Martin, Joshua, Wong-Ng, Winnie, Caillat, Thierry, Yonenaga, I., and Green, Martin L.

Subjects
SEEBECK coefficient, THERMAL properties of condensed matter, SEMICONDUCTORS, THERMOELECTRICITY, STRENGTH of materials, MATERIALS at high temperatures
Abstract

The Seebeck coefficient is the most widely measured property specific to thermoelectric materials. There is currently no consensus on measurement protocols, and researchers employ a variety of techniques to measure the Seebeck coefficient. The implementation of standardized measurement protocols and the use of reliable Seebeck Coefficient Standard Reference Materials (SRMs® ) will allow the accurate interlaboratory comparison and validation of materials data, thereby accelerating the development and commercialization of more efficient thermoelectric materials and devices. To enable members of the thermoelectric materials community the means to calibrate Seebeck coefficient measurement equipment, NIST certified SRM® 3451 "Low Temperature Seebeck Coefficient Standard (10K to 390 K)". Due to different practical requirements in instrumentation, sample contact methodology, and thermal stability, a complementary SRM® is required for the high temperature regime (300K to 900 K). The principal requirement of a SRM® for the Seebeck coefficient at high temperature is thermocyclic stability. We therefore characterized the thermocyclic behavior of the Seebeck coefficient for a series of candidate materials: constantan, p-type single crystal SiGe, and p-type polycrystalline SiGe, by measuring the temperature dependence of the Seebeck coefficient as a function of 10 sequential thermal cycles, between 300K and 900 K. We employed multiple regression analysis to interpolate and analyze the thermocyclic variability in the measurement curves. © 2014 AIP Publishing LLC. [ABSTRACT FROM AUTHOR]

Published
2014
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20. The 2019 materials by design roadmap

Author

Alberi, Kirstin, primary, Nardelli, Marco Buongiorno, additional, Zakutayev, Andriy, additional, Mitas, Lubos, additional, Curtarolo, Stefano, additional, Jain, Anubhav, additional, Fornari, Marco, additional, Marzari, Nicola, additional, Takeuchi, Ichiro, additional, Green, Martin L, additional, Kanatzidis, Mercouri, additional, Toney, Mike F, additional, Butenko, Sergiy, additional, Meredig, Bryce, additional, Lany, Stephan, additional, Kattner, Ursula, additional, Davydov, Albert, additional, Toberer, Eric S, additional, Stevanovic, Vladan, additional, Walsh, Aron, additional, Park, Nam-Gyu, additional, Aspuru-Guzik, Alán, additional, Tabor, Daniel P, additional, Nelson, Jenny, additional, Murphy, James, additional, Setlur, Anant, additional, Gregoire, John, additional, Li, Hong, additional, Xiao, Ruijuan, additional, Ludwig, Alfred, additional, Martin, Lane W, additional, Rappe, Andrew M, additional, Wei, Su-Huai, additional, and Perkins, John, additional

Published
2018
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30. Electrical Characterization of Advanced Gate Dielectrics

Author

Degraeve, Robin, Schmitz, Jurriaan, Pantisano, Luigi, Simoen, Eddy, Houssa, Michel, Kaczer, Ben, Groeseneken, Guido, Baklanov, Mikhail R., Green, Martin L., and Maex, Karen

Subjects
Materials science, Fabrication, Solid-state physics, Packaging engineering, business.industry, METIS-256459, SC-CICC: Characterization of IC Components, Dielectric, Engineering physics, Characterization (materials science), EWI-15139, Broadband, Microelectronics, Thin film, business, IR-62754
Abstract

The topic of thin films is an area of increasing importance in materials science, electrical engineering and applied solid state physics; with both research and industrial applications in microelectronics, computer manufacturing, and physical devices. Advanced, high-performance computers, high-definition TV, broadband imaging systems, flat-panel displays, robotic systems, and medical electronics and diagnostics are a few examples of the miniaturized device technologies that depend on the utilization of thin film materials. This book presents an in-depth overview of the novel developments made by the scientific leaders in the area of modern dielectric films for advanced microelectronic applications. It contains clear, concise explanations of material science of dielectric films and their problem for device operation, including high-k, low-k, medium-k dielectric films and also specific features and requirements for dielectric films used in the packaging technology. A broad range of related topics are covered, from physical principles to design, fabrication, characterization, and applications of novel dielectric films.

Published
2007
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33. Applications of High Throughput (Combinatorial) Methodologies to Electronic, Magnetic, Optical, and Energy-Related Materials

Author

CALIFORNIA INST OF TECH PASADENA, Green, Martin L, Takeuchi, Ichiro, Hattrick-Simpers, Jason R, CALIFORNIA INST OF TECH PASADENA, Green, Martin L, Takeuchi, Ichiro, and Hattrick-Simpers, Jason R

Abstract

High throughput (combinatorial) materials science methodology is a relatively new research paradigm that offers the promise of rapid and efficient materials screening, optimization, and discovery. The paradigm started in the pharmaceutical industry but was rapidly adopted to accelerate materials research in a wide variety of areas. High throughput experiments are characterized by synthesis of a library sample that contains the materials variation of interest (typically composition), and rapid and localized measurement schemes that result in massive data sets. Because the data are collected at the same time on the same library sample, they can be highly uniform with respect to fixed processing parameters. This article critically reviews the literature pertaining to applications of combinatorial materials science for electronic, magnetic, optical, and energy-related materials. It is expected that high throughput methodologies will facilitate commercialization of novel materials for these critically important applications. Despite the overwhelming evidence presented in this paper that high throughput studies can effectively inform commercial practice, in our perception, it remains an underutilized research and development tool. Part of this perception may be due to the inaccessibility of proprietary industrial research and development practices, but clearly the initial cost and availability of high throughput laboratory equipment plays a role. Combinatorial materials science has traditionally been focused on materials discovery, screening, and optimization to combat the extremely high cost and long development times for new materials and their introduction into commerce., The original document contains color images. Pub. in Journal of Applied Physics, v113 n23, p231101-1/231101-52, 2013.

Published
2013

34. Statistical Analysis of a Round-Robin Measurement Survey of Two Candidate Materials for a Seebeck Coefficient Standard Reference Material

Author

NAVAL SURFACE WARFARE CENTER CARDEROCK DIV BETHESDA MD, Lu, Z. Q., Lowhorn, Nathan D., Wong-Ng, Winnie, Zhang, Weiping, Otani, Makoto, Thomas, Evan E., Green, Martin L., Tran, Thanh N., NAVAL SURFACE WARFARE CENTER CARDEROCK DIV BETHESDA MD, Lu, Z. Q., Lowhorn, Nathan D., Wong-Ng, Winnie, Zhang, Weiping, Otani, Makoto, Thomas, Evan E., Green, Martin L., and Tran, Thanh N.

Abstract

In an effort to develop a Standard Reference Material (SRM(trademark)) for Seebeck coefficient, we have conducted a round-robin measurement survey of two candidate materials-undoped Bi2Te3 and Constantan (55 % Cu and 45 % Ni alloy). Measurements were performed in two rounds by twelve laboratories involved in active thermoelectric research using a number of different commercial and custom-built measurement systems and techniques. In this paper we report the detailed statistical analyses on the interlaboratory measurement results and the statistical methodology for analysis of irregularly sampled measurement curves in the interlaboratory study setting. Based on these results, we have selected Bi2Te3 as the prototype standard material. Once available, this SRM will be useful for future interlaboratory data comparison and instrument calibrations., Pub. in Journal of Research of the National Institute of Standards and Technology, v114 n1, p37-55, Jan-Feb 2009.

Published
2009

35. On the behavior of deuterium in ultrathin SiO2 films upon thermal annealing

Author

Baumvol, Israel Jacob Rabin, Gusev, Evgeni P., Stedile, Fernanda Chiarello, Freire Junior, Fernando Lazaro, Green, Martin L., and Brasen, D.

Subjects
Tratamento térmico [Deutério], Dióxido de silício, Implantação de íons, Filmes finos
Abstract

Following the observation of the large isotopic effect in D2 passivated gate dielectrics @J. Lyding, K. Hess, and I. C. Kizilyalli, Appl. Phys. Lett. 68, 2526 ~1996!#, we studied the behavior of deuterium in ultrathin SiO2 films by nuclear reaction analysis techniques. Accurate concentrations of deuterium in the films, deuterium depth distributions, and deuterium removal from the film upon thermal annealing in vacuum have been examined. For D2 passivated films, we found rather high concentrations of deuterium near the SiO2 /Si interface, well above both the solubility of deuterium in silica and the maximum concentration of electrically active defects at the interface. Our results suggest a complex multistep mechanism of thermally activated deuterium removal from the film, which probably consists of D detrapping, diffusion, and desorption steps.

Published
1998

38. Interfaces

Author

Hull, Robert, primary, Ourmazd, Abbas, additional, Rau, W. D., additional, Schwander, P., additional, Green, Martin L., additional, and Tung, Raymond T., additional

Published
2013
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42. Ultraclean Two-Stage Aerosol Reactor for Production of Oxide-Passivated Silicon Nanoparticles for Novel Memory Devices

Author

Ostraat, Michele L., De Blauwe, Jan W., Green, Martin L., Bell, L. Douglas, Atwater, Harry A., Flagan, Richard C., Ostraat, Michele L., De Blauwe, Jan W., Green, Martin L., Bell, L. Douglas, Atwater, Harry A., and Flagan, Richard C.

Abstract

Silicon nanoparticle-based floating gate metal oxide semiconductor field effect devices are attractive candidates for terabit cm^–2 density nonvolatile memory applications. We have designed an ultraclean two-stage aerosol process reactor and 200 mm wafer deposition chamber in order to integrate Si/SiO2 nanoparticles into memory devices. In the first stage, silicon nanoparticles are synthesized by thermal decomposition of silane gas in a reactor that has been optimized to produce nonagglomerated nanoparticles at rates sufficient for layer deposition. In the second stage, the silicon particles are passivated with thermal oxide that partly consumes the particle. This two-stage aerosol reactor has been integrated to a 200 mm silicon wafer deposition chamber that is contained within a class 100 cleanroom environment. This entire reactor system conforms to rigorous cleanliness specifications such that we can control transition metal contamination to as good as 10^10 atoms cm^–2. The deposition chamber has been designed to produce a controllable particle density profile along a 200 mm wafer where particles are thermophoretically deposited uniformly over three-quarters of the wafer. Thus, we now have the capability to deposit controlled densities of oxide-passivated silicon nanoparticles onto 200 mm silicon wafers for production of silicon nanoparticle memory devices.

Published
2001

43. Wide Controllability of Flatband Voltage in La2O3 Gate Stack Structures - Remarkable Advantages of La2O3 over HfO2 -

Author

Ohmori, Kenji, primary, Ahmet, Parhat, additional, Shiraishi, Kenji, additional, Yamabe, Kikuo, additional, Watanabe, Heiji, additional, Akasaka, Yasushi, additional, Umezawa, Naoto, additional, Nakajima, Kiyomi, additional, Yoshitake, Michiko, additional, Nakayama, Takashi, additional, Chang, Kao-Shuo, additional, Kakushima, Kuniyuki, additional, Nara, Yasuo, additional, Green, Martin L., additional, Iwai, H., additional, Yamada, Keisaku, additional, and Chikyow, Toyohiro, additional

Published
2006
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46. Hafnium oxide films by atomic layer deposition for high-κ gate dielectric applications: Analysis of the density of nanometer-thin films

Author

Puurunen, Riikka L., primary, Delabie, Annelies, additional, Van Elshocht, Sven, additional, Caymax, Matty, additional, Green, Martin L., additional, Brijs, Bert, additional, Richard, Olivier, additional, Bender, Hugo, additional, Conard, Thierry, additional, Hoflijk, Ilse, additional, Vandervorst, Wilfried, additional, Hellin, David, additional, Vanhaeren, Danielle, additional, Zhao, Chao, additional, De Gendt, Stefan, additional, and Heyns, Marc, additional

Published
2005
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