August 23-25, 2021 Paris, France
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Workshop on Computational Physics and Materials Science
Workshop on Computational Physics and Materials Science: Total Energy and Force Methods 2020 Donostia-San Sebastián, Spain January 8-10, 2020 Institutional support and funding Preface This workshop is organized within the well-established “Total Energy and Force” conference series, which is held at ICTP in Trieste every odd year, and at a different place in the world every even year. The previous most recent workshops of this series outside Trieste took place in Barcelona (2012), Lausanne (2014), Luxembourg (2016) and Cambridge (2018). The main objective of this event is to identify new developments and topics in the field of electronic-structure methods from the first-principles perspective, their diverse applications, and its mathematical foundations. As such, it provides a great opportunity to assemble a wide range of leading scientists working on different aspects of computational material science. The workshop aims to cover the following topics: • Electron-phonon • Dielectrics • 2D materials • Correlation effects • Superconductivity • Topological materials • Transport properties • Excitations Organizing committee • Aran Garcia-Lekue, DIPC • Ivo Souza, UPV/EHU • Ion Errea, UPV/EHU Scientific advisory board • O. Akin-Ojo, University of Ibadan • E. Artacho, University of Cambridge & Nanogune • W. Andreoni, Ecole Polytechnique Fédérale de Lausanne • S. Biermann, Ecole Polytechnique, Palaiseau • R. Car, Princeton University • C. Filippi, University of Twente • M. Finnis, Imperial College • R. Gebauer, International Centre for Theoretical Physics • X.-G. Gong, Fudan University • J. Ihm, Seoul National University • E. Koch, Forschungszentrum Jülich • G. Kresse, University of Vienna • R. M. Martin, Stanford University • F. Mauri, University “La Sapienza” • A. Mostofi, Imperial College London • S. Narasimhan, JNCASR Bangalore • J. B. -
Graphene and 2DM Online Conference (GO2020): Fundamental Research Insights
Fundamental Research Insights JULY 07, 2020 Aachen Graphene & 2D-Materials Center From basic research to innovation Digital Hardware ■ Electronics for neuromorphic computing ■ Sensor technology for autonomous driving and IoT ■ Optoelectronics for high speed data communication ■ Electronics for wearables and implantables AMO AMO GmbH Otto-Blumenthal-Straße 25 ■ D-52074 Aachen ■ Germany Phone +49 241 88 67-125 ■ Fax +49 241 88 67-571 [email protected] ■ www.amo.de F OREWORD On behalf of the Organising Committee we take great pleasure in welcoming you for the 1st edition of the Graphene and 2DM Online Conference (GO2020): Fundamental Research Insights. Graphene and 2D Materials have a huge potential to impact established industrial sectors, building new emerging industries and niche segments and creating economic value. The one-day Graphene and 2DM Online conference (GO2020) will present the most recent advances in fundamental research in electronics, energy storage, biohealth, composites, coatings or sensors. 11 high profile talks from worldwide most influential academia experts in the Graphene and 2DM sector will present speeches in this international event on how advanced materials will change the future of technology and impact positively our daily life. GO2020 will be a one-day online event that means to gather the key players of the Graphene and 2DM Community and related sectors. This event is launched following the success of previous Grapheneconf editions and considering that all major scientific and technological conferences are being cancelled or postponed worldwide until the end of 2020. We are indebted to the following Company for their help and financial support: AMO GmbH (Germany) We also would like to thank all the speakers and participants that join us this year. -
View This Issue
journal fstThe Journal of The Foundation for Science and Technology Volume 21 Number 5 March 2015 www.foundation.org.uk Editorial Sir John Enderby: ‘An Act to promote the progress of useful Arts’ Science and innovation strategy The Rt Hon Greg Clark MP: A strategy for growth Dame Ann Dowling: Delivering a prosperous and resilient economy Dr Mike Lynch: Science as part of the growth agenda e Hauser Review Dr Hermann Hauser: The translation of research Simon Edmonds: Facilitating technology translation in key market areas Adrian Allen: The Catapults – building the skills base Innovation in Scotland Professor Muffy Calder: What makes a good science policy? Professor Alice Brown: Changing the innovation landscape Anne Richards: A time of challenge and opportunity Transport resilience Richard Brown: Making our transport systems more resilient to weather Doug Johnson: The consequences of changing climate for transport systems Jerry England: Building tomorrow’s railway today Science and society How well do we measure engagement? COUNCIL PRESIDENT Professor Polina Bayvel FREng The Rt Hon the Lord Jenkin of Roding HonFRSE Sir John Beddington CMG FRS FRSE HonFREng Sir Leszek Borysiewicz FRS FRCP FMedSci COUNCIL The Lord Broers FRS FREng Chairman Sir Geoffrey Chipperfield KCB The Earl of Selborne GBE FRS Dr Jeremy Farrar OBE FMedSci The Lord Haskel President, The Royal Society Dr Julian Huppert MP* Sir Paul Nurse PRS FMedSci HonFREng Dr Geraldine Kenney-Wallace FRSC President, Royal Academy of Engineering Sir David King KB FRS ScD Dame Ann Dowling -
Silicene, Silicene Derivatives, and Their Device Applications
Chemical Society Reviews Silicene, silicene derivatives, and their device applications Journal: Chemical Society Reviews Manuscript ID CS-REV-04-2018-000338.R1 Article Type: Review Article Date Submitted by the Author: 27-Jun-2018 Complete List of Authors: Molle, Alessandro; CNR-IMM, unit of Agrate Brianza Grazianetti, Carlo; CNR-IMM, unit of Agrate Brianza Tao, Li; The University of Texas at Autin, Microelectronics Research Center Taneja, Deepyanti; The University of Texas at Autin, Microelectronics Research Center Alam, Md Hasibul; The University of Texas at Autin, Microelectronics Research Center Akinwande, Deji; The University of Texas at Autin, Microelectronics Research Center Page 1 of 17 PleaseChemical do not Society adjust Reviews margins Chemical Society Reviews REVIEW Silicene, silicene derivatives, and their device applications Alessandro Molle,a Carlo Grazianetti,a,† Li Tao,b,† Deepyanti Taneja,c Md. Hasibul Alam,c and Deji c,† Received 00th January 20xx, Akinwande Accepted 00th January 20xx Silicene, the ultimate scaling of silicon atomic sheet in a buckled honeycomb lattice, represents a monoelemental class of DOI: 10.1039/x0xx00000x two-dimensional (2D) materials similar to graphene but with unique potential for a host of exotic electronic properties. www.rsc.org/ Nonetheless, there is a lack of experimental studies largely due to the interplay between material degradation and process portability issues. This Review highlights state-of-the-art experimental progress and future opportunities in synthesis, characterization, stabilization, processing and experimental device example of monolayer silicene and thicker derivatives. Electrostatic characteristics of Ag-removal silicene field-effect transistor exihibits ambipolar charge transport, corroborating with theoretical predictions on Dirac Fermions and Dirac cone in band structure. -
A Brief History of Molecular Electronics
COMMENTARY | FOCUS A brief history of molecular electronics Mark Ratner The field of molecular electronics has been around for more than 40 years, but only recently have some fundamental problems been overcome. It is now time for researchers to move beyond simple descriptions of charge transport and explore the numerous intrinsic features of molecules. he concept of electrons moving conductivity decreased exponentially with Conference by one of the inventors of through single molecules comes layer thickness, therefore revealing electron the STM how to account for the fact Tin two different guises. The first is tunnelling through the organic monolayer. that charge could actually move through electron transfer, which involves a charge In 1974, Arieh Aviram and I published fatty acids containing long, saturated moving from one end of the molecule to the first theoretical discussion of transport hydrocarbon chains. the other1. The second, which is closely through a single molecule8. On reflection The first significant work attempting related but quite distinct, is molecular now, there are some striking features about to measure single-molecule transport charge transport and involves current this work. First, we suggested a very ad came from Mark Reed’s group at Yale passing through a single molecule that is hoc scheme for the actual calculation. University, working in collaboration with strung between electrodes2,3. The two are (This was in fact the beginning of many James Tour’s group, then at the University related because they both attempt -
Blue Sky Thinking Climate Research Reaches for the Clouds Features Letter from the President
The free magazine for The University of Manchester 1 December 2008 UniLifeIssue 3 Volume 6 Blue sky thinking Climate research reaches for the clouds Features Letter from the President News Students compete in University Challenge page 4 Research Climate research in the clouds page 7 In 2004, the final year of his life, Anthony Sampson, Ensuring the security of pension arrangements seems best known for his Anatomy of Britain (1962), bound to add substantially to the payroll costs of all revisited his original theme in Who Runs This Place? UK universities, next year and for years to come. The Anatomy of Britain in the 21st Century. The blunt truth is that every one per cent increase in Connections Reflecting on major changes in British society over The University of Manchester’s payroll bill - whether the previous half-century, he was struck by a marked Connecting the from salary increases, increased pension costs or decline in the influence and status of the academic Teaching and other factors – costs more than £4 million per year. profession since the 1950s, and observed an Learning That is the equivalent of supporting around 100 full- accompanying long-term decline in academic Communities time jobs at average salary levels. remuneration compared with a range of traditional page 9 comparator professions. The University of Manchester is budgeting for a small surplus in 2008-09, and it would be sheer folly for us Such trends should ring alarm bells well beyond the to countenance deficit budgeting in current boundaries of higher education. -
Call for Papers | 2022 MRS Spring Meeting
Symposium CH01: Frontiers of In Situ Materials Characterization—From New Instrumentation and Method to Imaging Aided Materials Design Advancement in synchrotron X-ray techniques, microscopy and spectroscopy has extended the characterization capability to study the structure, phonon, spin, and electromagnetic field of materials with improved temporal and spatial resolution. This symposium will cover recent advances of in situ imaging techniques and highlight progress in materials design, synthesis, and engineering in catalysts and devices aided by insights gained from the state-of-the-art real-time materials characterization. This program will bring together works with an emphasis on developing and applying new methods in X-ray or electron diffraction, scanning probe microscopy, and other techniques to in situ studies of the dynamics in materials, such as the structural and chemical evolution of energy materials and catalysts, and the electronic structure of semiconductor and functional oxides. Additionally, this symposium will focus on works in designing, synthesizing new materials and optimizing materials properties by utilizing the insights on mechanisms of materials processes at different length or time scales revealed by in situ techniques. Emerging big data analysis approaches and method development presenting opportunities to aid materials design are welcomed. Discussion on experimental strategies, data analysis, and conceptual works showcasing how new in situ tools can probe exotic and critical processes in materials, such as charge and heat transfer, bonding, transport of molecule and ions, are encouraged. The symposium will identify new directions of in situ research, facilitate the application of new techniques to in situ liquid and gas phase microscopy and spectroscopy, and bridge mechanistic study with practical synthesis and engineering for materials with a broad range of applications. -
Building List
ST ANDRE W’S ST T S S I V A TR HOYLE STREE ST D T SHEFFIEL T REE ST K STREET C D L DO E D PA IRFI BA FA RIN G ST REE T N EE GR Manchester Piccadilly K Station D DWIC A 35 Cordingley Lecture AR Theatre 147 78 Academy BUILDING LIST KEY 86 Core Technology bus stop BE R RY ST 37 Access Summit Facility Assessment Centre at 42 Cosmo Rodewald 122 1 Sackville Street 19 Masdar Building 39 Kilburn Building 57 Student Services 72 Vaughan House 90 National Graphene Institute The University of cluster Campus buildings Concert Hall Building (Graphene Engineering 40 Information Centre 73 Avila House RC Chaplaincy 91 McDougall Centre Manchester 01 Council Chamber 7 James Lighthill Building Innovation Centre) Technology Building 58 Christie Building 92 Jean McFarlane Building 74 Holy Name Church University residences 83 Accommodation Office 20 Ferranti6 Building 59 Simon Building (Sackville Street) ET 41 Dental Hospital 93 George Kenyon Building E 8 Renold Building A 75 AV Hill Building 15 cluster 07 Aerospace Research TR 21 MSST Tower 51 Council Chamber S E 60 Zochonis Building and Hall of Residence 9 Barnes Wallis Building / E 42 Martin Harris Centre 76 AQA Under construction Centre (UMARI) 22 SugdenR Sports Centre OA D cluster (Whitworth Building) ELD T forR Music and Drama 61 Chemistry Building 100 Denmark Road Hall FI S SON FSE Student Hub / cluster DE cluster 63 Alan Gilbert IR cluster G WA 77 Ellen Wilkinson Building cluster IN26 Booth Street East Building 68 Council Chamber N T 62 Dryden Street Nursery 121 Liberty Park FA W 43 Coupland Building -
FLEXIBLE ELECTRONICS: MATERIALS and DEVICE FABRICATION
FLEXIBLE ELECTRONICS: MATERIALS and DEVICE FABRICATION by Nurdan Demirci Sankır Dissertation submitted to the Faculty of Virginia Polytechnic Institute and State University In partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY in Materials Science and Engineering APPROVED: Richard O. Claus, Chairman Sean Corcoran Guo-Quan Lu Daniel Stilwell Dwight Viehland December 7, 2005 Blacksburg, Virginia Keywords: flexible electronics, organic electronics, organic semiconductors, electrical conductivity, line patterning, inkjet printing, field effect transistor. Copyright 2005, Nurdan Demirci Sankır FLEXIBLE ELECTRONICS: MATERIALS and DEVICE FABRICATION by Nurdan Demirci Sankır ABSTRACT This dissertation will outline solution processable materials and fabrication techniques to manufacture flexible electronic devices from them. Conductive ink formulations and inkjet printing of gold and silver on plastic substrates were examined. Line patterning and mask printing methods were also investigated as a means of selective metal deposition on various flexible substrate materials. These solution-based manufacturing methods provided deposition of silver, gold and copper with a controlled spatial resolution and a very high electrical conductivity. All of these procedures not only reduce fabrication cost but also eliminate the time-consuming production steps to make basic electronic circuit components. Solution processable semiconductor materials and their composite films were also studied in this research. Electrically conductive, ductile, thermally and mechanically stable composite films of polyaniline and sulfonated poly (arylene ether sulfone) were introduced. A simple chemical route was followed to prepare composite films. The electrical conductivity of the films was controlled by changing the weight percent of conductive filler. Temperature dependent DC conductivity studies showed that the Mott three dimensional hopping mechanism can be used to explain the conduction mechanism in composite films. -
Application of Silicene, Germanene and Stanene for Na Or Li Ion Storage: a Theoretical Investigation
Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation Bohayra Mortazavi*,1, Arezoo Dianat2, Gianaurelio Cuniberti2, Timon Rabczuk1,# 1Institute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, D-99423 Weimar, Germany. 2Institute for Materials Science and Max Bergman Center of Biomaterials, TU Dresden, 01062 Dresden, Germany Abstract Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions on these films. We first identified the most stable binding sites and their corresponding binding energies for a single Na or Li adatom on the considered membranes. Then we gradually increased the ions concentration until the full saturation of the surfaces is achieved. Our Bader charge analysis confirmed complete charge transfer between Li or Na ions with the studied 2D sheets. We then utilized nudged elastic band method to analyze and compare the energy barriers for Li or Na ions diffusions along the surface and through the films thicknesses. Our investigation findings can be useful for the potential application of silicene, germanene and stanene for Na or Li ion batteries. Keywords: Silicene; germanene; stanene; first-principles; Li ions; *Corresponding author (Bohayra Mortazavi): [email protected] Tel: +49 157 8037 8770, Fax: +49 364 358 4511 #[email protected] 1. Introduction The interest toward two-dimensional (2D) materials was raised by the great success of graphene [1–3]. Graphene is a zero-gap semiconductor that present outstanding mechanical [4] and heat conduction [5] properties, surpassing all known materials. -
Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries
applied sciences Article Theoretical Study of a New Porous 2D Silicon-Filled Composite Based on Graphene and Single-Walled Carbon Nanotubes for Lithium-Ion Batteries Dmitry A. Kolosov 1 and Olga E. Glukhova 1,2,* 1 Department of Physics, Saratov State University, Astrakhanskaya street 83, 410012 Saratov, Russia; [email protected] 2 Laboratory of Biomedical Nanotechnology, I.M. Sechenov First Moscow State Medical University, Trubetskaya street 8-2, 119991 Moscow, Russia * Correspondence: [email protected]; Tel.: +7-84-5251-4562 Received: 24 July 2020; Accepted: 18 August 2020; Published: 21 August 2020 Abstract: The incorporation of Si16 nanoclusters into the pores of pillared graphene on the base of single-walled carbon nanotubes (SWCNTs) significantly improved its properties as anode material of Li-ion batteries. Quantum-chemical calculation of the silicon-filled pillared graphene efficiency found (I) the optimal mass fraction of silicon (Si)providing maximum anode capacity; (II) the optimal Li: C and Li: Si ratios, when a smaller number of C and Si atoms captured more amount of Li ions; and (III) the conditions of the most energetically favorable delithiation process. For 2D-pillared graphene with a sheet spacing of 2–3 nm and SWCNTs distance of ~5 nm the best silicon concentration in pores was ~13–18 wt.%. In this case the value of achieved capacity exceeded the graphite anode one by 400%. Increasing of silicon mass fraction to 35–44% or more leads to a decrease in the anode capacity and to a risk of pillared graphene destruction. It is predicted that this study will provide useful information for the design of hybrid silicon-carbon anodes for efficient next-generation Li-ion batteries. -
Simulating Twistronics in Acoustic Metamaterials
Simulating twistronics in acoustic metamaterials S. Minhal Gardezi,1 Harris Pirie,2 Stephen Carr,3 William Dorrell,2 and Jennifer E. Hoffman1, 2, ∗ 1School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, 02138, USA 2Department of Physics, Harvard University, Cambridge, MA, 02138, USA 3Brown Theoretical Physics Center and Department of Physics, Brown University, Providence, RI, 02912-1843, USA (Dated: March 24, 2021) Twisted van der Waals (vdW) heterostructures have recently emerged as a tunable platform for studying correlated electrons. However, these materials require laborious and expensive effort for both theoretical and experimental exploration. Here we numerically simulate twistronic behavior in acoustic metamaterials composed of interconnected air cavities in two stacked steel plates. Our classical analog of twisted bilayer graphene perfectly replicates the band structures of its quantum counterpart, including mode localization at a magic angle of 1:12◦. By tuning the thickness of the interlayer membrane, we reach a regime of strong interlayer tunneling where the acoustic magic angle appears as high as 6:01◦, equivalent to applying 130 GPa to twisted bilayer graphene. In this regime, the localized modes are over five times closer together than at 1:12◦, increasing the strength of any emergent non-linear acoustic couplings. INTRODUCTION cate, acoustic metamaterials have straightforward gov- erning equations, continuously tunable properties, fast 1 Van der Waals (vdW) heterostructures host a di- build times, and inexpensive characterization tools, mak- verse set of useful emergent properties that can be cus- ing them attractive testbeds to rapidly explore their tomized by varying the stacking configuration of sheets quantum counterparts. Sound waves in an acoustic meta- of two-dimensional (2D) materials, such as graphene, material can be reshaped to mimic the collective mo- other xenes, or transition-metal dichalcogenides [1{4].