The Virtual NanoLab for understanding Nanotechnologies

Kurt Stokbro

Atomistix A/S

www.atomistix.com

“Experiment simply cannot do it alone –Theory and modeling are essential.”

“Furthermore, we need to understand the critical roles that surfaces and interfaces play in nanostructured materials ”

US National Science and Technology CouncilThe Interagency Working Group on

NanoScience, Engineering and Technology (IWGN, 1999)

Atomistic modeling:A wave on top of the nanotechnology wave

AM is growing in relative importanceAtomic scale modeling R&D expenditurewill grow relatively much faster than expenditures for experimental research

Experimental R&DExpenditures: 50 %

AM R&D Expenditures: 50 %

20352005

2005:20 % AM

80 % experiment

Today’s use of software is limited and primarily for materials,

chemistry and life science applications

Today’s use of software is limited and primarily for materials,

chemistry and life science applications

Materials

Electronics

Chemicals

Life Sciences

Software

NANOTECHNOLOGYAll sectors can benefit from software

NANOTECHNOLOGYAll sectors can benefit from software

Materials

Electronics

Chemicals

Life Sciences

NanotechnologyDesign Automation

Software

Atomistix A/S

www.atomistix.com

Founders/ManagersDr. Jeremy Taylor, Ph.D. in physicsMain developer of McDCAL at McGill University in CanadaCo-developer of TranSIESTAVP (Product Development) of Atomistix

Dr. Thomas Magnussen: Ph.D. in chemical engineering, MBA (INSEAD)25 years experience in science, technology and business developmentCEO of Atomistix

Incorporated November 2003

by four founders/managers

Incorporated November 2003

by four founders/managers

Dr. Kurt Stokbro, Ph.D. in physicsProfessor at Niels Bohr Institute, University of CopenhagenRecognized researcher in the field of atomic scale modelingVP (Business Development) of Atomistix

Prof. Hong Guo, Ph.D. in physics Professor at McGill UniversityRecognized researcher in the fields of charge and spin transport theory, and device modelingVP (Scientific Research) of Atomistix

Atomistix A/S Mail address: Niels Bohr Institute • Rockefeller Complex • Juliane Maries Vej 30 • DK-2100 CopenhagenOffice address: Henrik Harpestrengs Vej 5 • DK-2100 • Copenhagen • DenmarkPhone +45 22874004 • Fax +45 35 32 04 60 www.atomistix.com

Atomistix has attracted a strong team of leading experts in nanotechnology modelingand technology marketing

The team

Today

Montreal

Montreal

Copenhagen

Singapore

Atomistix is pursuing a global strategyEstablishing subsidiaries in Asia and North America

www.atomistix.com

Montreal

Atomistix is establishing distribution channelsaround the world

Japan: Cybernet Systems

China: Hong Cam

Taiwan: Pitotech

World Scientific PublishingWorldwide promotion & marketing

Atomistix’s products

www.atomistix.com

Conventional Density Functional Theory (DFT) solves two kinds of problems:

Finite isolated system

Periodic systems

Molecular device is neither finite nor periodic

Device model:

Gaussian-98

DMOL(accelrys)

VASP

CASTEP(accelerys)

Atomistix Tool Kit (TranSIESTA-C)

toolkittoolkit Development history

1994 2000 2004

SIESTAFORTRANcodeDevelopedby 3 scientificgroups inSpain.

TranSIESTAFORTRAN codeDevelopedat the TechnicalUniversity ofDenmark.

McDCALC codeDeveloped atMcGill University Montreal.

Atomistix Tool Kitand TranSIESTA-CC++ codein development at the Niels Bohr Institute, the Technical University of Denmark, andMcGill University

Reputation of McDcal-Transiesta:• 16 invited talks at international conferences in 2003. Over 30 invited talks at

conferences since 2001.

• Highlights: Invited talk at the March Meeting of American Physical Society, 2002; 2004; invited talk at American Chemical Society 2003; Keynote speaker at Trends in Nanotechnology 2003.

• Over 30 papers published in high impact journals by the collaboration since 2001.

• About 100 research groups use the packages and the list is growing.

• Students hired by: Harvard, Cornell, HP-Labs, NASA, and several other US institutions.

• Strong interests by industry.

Atomistix Virtual NanoLab Virtual NanoLab

User-friendly modeling of nanotechnology

Atomistix Tool Kit (ATK)

State-of-the-art quantum-mechanical models

Density functional theory, non-equilibrium Green’s function, pseudopotentials, numerical basis sets, semi-empirical models, etc.

Nanoscope Energy Spectrometer

Crystal Grower & Manipulator

Molecule Crystal Two-probe

Market segments Current market Potential market

1. Electronics

Molecular electronics X

Carbon nanotubes X

Semiconductor devices (X)

Spintronics X

Plastic electronics X

2. Equipment

STM and other equipment X

3. Life sciences

Bio molecules X

Bio systems X

4. Chemistry

Surface properties X

Molecular thermodynamics X

5. Material science

General material modelling X

6. Education

Student’s edition X

Atomistix Virtual NanoLab

New developmentsVNL Components (ease of use, functionality)

Molecular electronics builderNanotube builderInterface builderOne-probe surface science Module (STM, LEED, AFM, ... )Solid state experimental module (NMR, XPS, ...)

ATK Components (efficiency, accuracy, functionality)SpinDFT functionals (GGA, Full exchange, ...)Parallel versionSemi empirical methods (Extended huckel, AM1, O(N) methodsPAWPW, Gaussian orbitalsTransient transport k·p

New module for Large scale quantum simulations

Goal: 1.000.000 atoms on a supercomputer

MD simulation of 5000 atoms on one CPU, to be released 2005/2006

Further Info: visit our booth

• See DEMO of Virtual NanoLab

• Get the Carbon NanoTube periodic Table

• Get 2 months free trial version of Virtual NanoLab

www.atomistix.com

Applications

www.atomistix.com

Transport in nanotubes

Tube Defect Tube

Stone-Wales defect in (10,10)-nanotube (440 atoms)

Meta stable Ground State

Mozos, PRB 65, 165401

Metal-tube contacts

MCDCAL: J. Taylor, H. Guo, J. Wang, PRB 63, 245407 (2001). J. Taylor, Ph.D thesis (2000);

Tube-tube capacitance(12,0)/(6,6) junction(12,12)-(5,5) nanotube junction

Zero conductance due to angular momentum mismatch

Hong Guo et. Al.

MOS, Spintronics

Silicon - -Cristobalite - Silicon

Si-SiO2-Si interface

Transmission Through Si-SiO2-Si System

0.0

0.5

1.0

1.5

2.0

2.5

-20 -15 -10 -5 0 5 10 15 20

Energy [eV]

Tra

nsm

issi

on

Transmission Si-SiO2-Si interface

•NEGF-DFT implementation ATK allows one to analyze charge transport from atomistic first principles without any phenomenological parameters.

•Direct quantitative comparisons can now be made to measured data, on molecules with very large resistances.

•ATK is based on a modern code design which allows easy extension to handle many future atomic-scale modeling tasks.

• Atomistix Virtual NanoLab provides an intuitive user interface to nanoscale simulations with ATK.

Summary