Nanohub.Org – Toward On-Line Simulation for “Materials and Nanodevices by Design”

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nanoHUB.org – Toward On-Line Simulation for “Materials and Nanodevices by Design”

1Gerhard Klimeck, Mark S Lundstrom, 1M Korkusinski, H Xu, F Saied, S Goasguen, A Rahman, J Wang 2TB Boykin, 3F Oyafuso, S Lee, H Hua, O Lazarankova, RC Bowen, P von Allmen

1Network for Computational Nanotechnology (NCN), Purdue University 2University of Alabama in Huntsville 3NASA Jet Propulsion Laboratory

American Physical Society, March 22, 2005, Los Angeles The NCN: Mission and Vision

To support the National Nanotechnology Initiative through: • research • simulation tools • education and outreach • web-based services

“To be the place where experiment, theory, and simulation meet and move nanoscience to nanotechnology.”

NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 2 Simulation is Essential for Nanotechnology Development Hint from the Semiconductor Industry: • No new devices / circuits designed without software! Problem: Simulation • Accepted nano simulation tool suite does NOT exist. Approach: • Conduct research in Modeling and Simulation of: • Nanoelectronics • Nanoelectromechanics • Nano-bio sensors • Computational science • DEVELOP and DEPLOY to nanoscience and nanotechnology community Characterization Fabrication

V systems

10.0 lipid

0.0 protein …to compact models -10.0 water ….to MOSFETs -30 -20 -10 0 10 20 30 5.0

S D Tip Position (nm)

Tip position (nm) 0.0 NCN 0.0 0.5 1.0 Morgan State University - Northwestern University - Purdue University - StanDCford UBiasniversi ty(V) - University of Florida - University of Illinois - University of Texas at El Paso 4 electronics at the molecular scale Al Ultra-Scaled CMOS Gate

HfO2 D S

10 nm SiO2

p++ Si ~ 2 nm ~ 5 nm D G S SWNT

~1-4nm

Molecules

gate

µ1 [H] ["S ] µ1 S D ["1] ["2]

! ! non-equilibrium! Green! ’s function approach (NEGF)

To support the National Nanotechnology Initiative through: • research • simulation tools (1-D transport, 3-D, Synthesis) • education and outreach • web-based services

“To be the place where experiment, theory, and simulation meet and move nanoscience to nanotechnology.”

12 different I-V curves: 2 wafers, 3 mesa sizes, 2 bias directions Voltage 50nm 1e18 InGaAs 7 ml nid InGaAs 7 ml nid AlAs Conduction band diagrams 20 ml nid InGaAs 7 ml nid AlAs for different voltages 7 ml nid InGaAs and the resulting current flow. 50 nm 1e18 InGaAs NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 8 NEMO the first Nano CAD Tool originally developed at Texas Instruments t n e r r Atomistic Basis Sets u C Concepts

Voltage

s p p p x y z 5x d 2x spin • • • • • • • • • • •

Quantitative Design, Analysis, Synthesis NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 9 NEMO Key Elements: t n e

r 3 5 r

u Tight Binding sp d s* C Concepts Realistically Extended Devices Non-Equilibrium Green Functions Voltage

s p p p x y z 5x d 2x spin Transport / Engineering

Quantum Mechanics / Quantitative Physics Design, Analysis, Synthesis NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 10 Ultra Thin Body SOI: A traditional Quantum Well? Five Atomic Layer Most basic Si (001) quantum mechanical problem: IEDM, Uchida 2nd Particle in a box!

Expect / Remember: 1st • State quantization • 2 counter-propagating states • 1 bound state

L " k = quantize k Schrödinger Equation E 1 L # 2 2 & h d 2 propagating E V z z 0 #ik1z +ik1z % " * 2 " ( )( )( ) = z e z e $ 2m dz ' "( ) = "( ) = states 1 bound 2 2 ! z sin k z k Parabolic "( ) = ( 1 ) state E h = * Dispersion k 2m ! ! ! NCN Morgan State University - Northwestern University - Purdue University - Stanf!ord U niversity - University of Florida - University of Illinois - University of Texas at El Paso 11 ! Quantum Wells - Special Considerations in Si Five Atomic layers Five Atomic Layer Si (001) IEDM, Uchida 2nd TB

∆ESub 1 1st Eff. mass

L ΔE=150meV= 6kBT effect at T=300K

k1,2=π/L 2 valleys 4 propagating states

2 bound states k1,2 envelope km fast oscillations

To support the National Nanotechnology Initiative through: • research • simulation tools (1-D transport, 3-D, Synthesis) • education and outreach • web-based services

“To be the place where experiment, theory, and simulation meet and move nanoscience to nanotechnology.”

Designed Optical Transitions Sensors

Quantum Dot Arrays Nanoscale Quantum States Atomic Orbitals Structure Computing size: 0.2nm (Artiﬁcial Atoms, size 20nm) Problem: Approach: Nanoscale device simulation requirements: •Use local orbital description for individual • Cannot use bulk / jellium descriptions, need atoms in arbitrary crystal / bonding description of the material atom by atom configuration => use pseudo-potential or local orbitals •Use s, p, and d orbitals • Consider finite extent/transport, not infinitely Use GA for material parameter fitting periodic •Strain with VFF => local orbital approach •Custom eigensolver • Need to include > 1 million atoms. •Demonstrated 64 Million Atom System => need massively parallel computers Volume of • The design space is huge: choice of • 110x110x110 nm3 materials, compositions, doping, size, • 15x300x300 nm3 shape. => need a design tool NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 14 Alloy Disorder

Problem: Results: • Cations are randomly distributed in alloy • Simulated >1000 dots with random cation dots. distributions. • Does alloy disorder limit electronic • Inhomogeneous broadening factor of structure uniformity for dot ensembles? ~0.5-5meV due to alloy disorder. Approach: Impact: • Simulate a statistical ensemble of alloyed • Fundamental uniformity limit for ensemble dots. of alloy-based quantum dots. • Requires atomistic simulation tool. Simulation of Alloy Dot Ensemble

Γ=~0.5-5meV Eeh=1.05eV

In0.6Ga0.4As Lense Shaped Dot Diameter=30nm,Height=5nm, GaAs embedded ~1,000,000 Atom Simulation, sp3s* basis In and Ga atoms are randomly distributed Measured Γ=34.6 meV (R. Leon, PRB, 58, R4262) Inhomegenious Broadening? Examined Theoretical Lower Limit NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 15 Computational Nanotechnology NEMO 3-D: Electronic structure for 23 Million Atoms d i r

Result / Demonstrations / Impact: g a • 64 million atom strain - r e T volume (110nm)3 F

• 23 million atom electronic structure S N 3 3 Volume (78nm) or 15x178x178nm n o

• Determined long range extent of d e

strain in self-assembled quantum dots m r o f r e P

Objective: • Comprehensive nanowire simulator. Approach: • Leverage existing theory, tools and s/w approaches •NEGF theory •NASA, JPL, Purdue, and ASU codes • Utilize post-docs and s/w professionals. X [100] • Deploy the tool to the nanohub.

Design Criteria: Status: Separate physics from algorithms! • Development team in place: • Generalized numerical algorithms • 1 S/W architect • General structure descriptions • GUI: 1 s/w professional and 1 post-doc • Si wires • Theory core: 1 post docs • CNTs • Algorithm core: 1 post doc • Ultra-scaled FET • Begun Joining NASA transport code and • Arbitrary materials Purdue transport code • Atomistic and continuum descriptions • prototype on nanoHUB in May. • Graphical User Interface Desired Impact: • Establish community code for community NCN development Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 17 NCN Approach to Simulator Development

Status: • Development team in place: Opportunity for industrial Interaction: • 1 S/W architect • Become a member of the NCN • GUI: 1 s/w professional and 1 post-doc • Fund special components of the simulator • Theory core: 1 post docs • Delegate a guest researcher • Algorithm core: 1 post doc • Begun Joining NASA transport code and Develop real tools for real people! Purdue transport code • prototype on nanoHUB in May. Desired Impact: • Establish community code for community NCN development Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 18 The NCN: Mission and Vision

To support the National Nanotechnology Initiative through: • research • simulation tools (1-D transport,3-D, Synthesis) • education and outreach • web-based services

“To be the place where experiment, theory, and simulation meet and move nanoscience to nanotechnology.”

NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 19 .

. Testmatrix-Based Veriﬁcation (room temperature) Strained InGaAs/AlAs 4 Stack RTD with Asymmetric Barrier Variation

Vary One Barrier Thickness

W W W s s s s A l s A A aA aA aA l G G G A n n n I I I

Four increasingly asymmetric devices: 20/50/20 Angstrom 20/50/23 Angstrom 20/50/25 Angstrom 20/50/27 Angstrom

Presented at IEEE DRC 1997, work performed at Texas Instrument, Dallas NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 20 Genetically Engineered Nanoelectronic Structures (GENES)

Best PGAPACK Software Package with Objectives: Structure Graphical User • Automate nanoelectronic device synthesis, Interface analysis, and optimization using genetic Genes Fitness Input: Genes Fitness • Simulation Targets Genes Fitness • GA parameters algorithms (GA). NEMO • Platform parameters NEMO NEMO • Interaction between Approach: Desired workstation/PC and Simul. DDaetasired Data DDeastaired supercomputer Simul. Data • Augment parallel genetic algorithm DSaimtaul. Data Output: (PGApack). Gene • Evolution development Architecture FitneGsesne FitnGeesnse • Evolution results • Combine PGApack with NEMO. Fitness • Evolution statistics • Develop graphical user interface for GA.

How do you know what you have built?

) Results:

(

y Nanoelectronic

E Device Structural

)

3 18 - 3 10 T1 T2 T3 T2 T1 analysis

c N N ( 18 1 1 1 10

D N N 1 1015 2 2 GA analyzed atomic monolayer structure and doping proﬁle of RTD device Length Black: structure specs, Blue: Best ﬁt NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 21 The NCN: Mission and Vision

To support the National Nanotechnology Initiative through: • research • simulation tools • education and outreach • web-based services

“To be the place where experiment, theory, and simulation meet and move nanoscience to nanotechnology.”

• Community building • Simulation software • Science applications • Remote access – Model resource – Electronics • Collaboration – Computer resource – Electromechanics • Education – Simple interface – Bio • “typical” Web-presence • On-line simulation

WWW Graphical User Interface

Academics, Professional, Middleware Teachers, Hardware and Software Management K-12 Students ApplicationsApplicationsApplicationsApplications Applications NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 23 NCN Network for Computational Nanotechnology

WWW Graphical User Interface Last year:

>4,500 Users Middleware >1,000 Registered users Hardware and Software Management >65,000 Jobs, 33 Tools ApplicationsApplicationsApplicationsApplications >770 source downloads Applications NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 24 NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 25 Simulation is Essential for Nanotechnology Development Hint from the Semiconductor Industry: • No new devices / circuits designed without software! Problem: Simulation • Accepted nano simulation tool suite does NOT exist. Approach: • Conduct research in Modeling and Simulation of: • Nanoelectronics • Nanoelectromechanics • Nano-bio sensors • Computational science • DEVELOP and DEPLOY to nanoscience and nanotechnology community Commonalities: • Compute platforms (workstation, clusters) Characterization Fabrication • Structured simulator input. • Numerical methods. • Standard output (x-y plots, 3-D data, molecular style visualization) • Graphical User Interface NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 26 Simulation is Essential for Nanotechnology Development

Simulation

Software development utilizing generalized approaches enabled the NEMO development and generated new science

Commonalities: • Compute platforms (workstation, clusters) Characterization Fabrication • Structured simulator input. • Numerical methods. • Standard output (x-y plots, 3-D data, molecular style visualization) • Graphical User Interface NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 27 GUI Development Approaches • Typical Approach: • Scientific programmer is de-coupled from GUI, although that person is the best and most experienced user! • GUI is static - must be adjusted manually every time for scientific input changes -> maintenance nightmare • Hard to maintain an overall scheme of I/O for various applications. Static GUI Scientific Scientific Wrapped Around Prototype Application Application External User Visualization Requirements

NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 28 GUI Development Approaches • Typical Approach: • Scientific programmer is de-coupled from GUI, although that person is the best and most experienced user! • GUI is static - must be adjusted manually every time for scientific input changes -> maintenance nightmare • Hard to maintain an overall scheme of I/O for various applications.

nanoHUB.org • Current look and feel • Can perform on-line simulation • Need to get a (free) login

• Examples in the next slide

NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 29 GUI Development Approaches • Typical Approach: • Scientific programmer is de-coupled from GUI, although that person is the best and most experienced user! • GUI is static - must be adjusted manually every time for scientific input changes -> maintenance nightmare • Hard to maintain an overall scheme of I/O for various applications.

• Typical Questions: • What was my input? • Did I enter things right? • Symptoms of: • No VISUAL feedback. • Not interactive.

NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 31 MolcToy An educational tool for Molecular transport Simulations • The new interactiveRapid MolcToy GUI: Deployment! • Visual input • Immediate feedback on user input! •ThisVisual Application output Integration •RequiredUser can develop ~1 day intuition! of work!!

Rappture toolkit  Rapid Application Infrastructure toolkit

New tool in short order! Physics

Research

Toolkit xxxx Use toolkit components, xxxx xxxx Add unique research

Scripting language interface

xxxx xxxx Rappture toolkit components xxxx

online simulation courses, tutorials

Research, Development, and Deployment

nanoHUB.org

collaboration learning objects

seminars, themes NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 35 Backup

NCN Morgan State University - Northwestern University - Purdue University - Stanford University - University of Florida - University of Illinois - University of Texas at El Paso 36