Online citations, reference lists, and bibliographies.
Please confirm you are human
(Sign Up for free to never see this)
← Back to Search

Quantum Atomistic Simulations Of Nanoelectronic Devices Using QuADS

Shaikh Ahmed, Krishnakumari Yalavarthi, Vamsi C Gaddipati, Abdussamad Muntahi, S. Sundaresan, Shareef Mohammed, S. Islam, Ramya Hindupur, K. Merrill, D. John, J. Ogden
Published 2011 ·

Save to my Library
Download PDF
Analyze on Scholarcy
Share
As semiconductor devices shrink into the nanoscale regime and new classes of nanodevices emerge, device performance is increasingly being dominated by the granularity in the underlying material and the quantum mechanical effects in the electronic states. At nanoscale, modeling and simulation approaches based on a continuum representation of the underlying material typically used by device engineers become invalid. On the other side, various ab initio materials science methods offer intellectual appeal, but can only model very small systems having ∼ 100 atoms. The variety of geometries, materials, and doping configurations in semiconductor devices at the nanoscale suggests that a general nanoelectronic modeling tool is needed. This paper describes our on-going efforts to develop a multiscale Quantum Atomistic Device Simulator (QuADS) to address these needs. QuADS bridges the gap (and crosses the intellectual boundary) between continuum and ab initio modeling paradigms and enable the quantum-corrected atomistic numerical modeling of non-equilibrium charge and phonon transport phenomena in realistically-sized systems containing more than 100 million atoms! QuADS is primarily being built upon extended versions of three modules: (a) Open source LAMMPS molecular dynamics code for geometry construction and modeling structural relaxations. To enhance accuracy, ab initio ABINIT tool is used for parameterization of force and polarization coefficients and model bandstructure calculations; (b) Open source NEMO 3-D tool, which employs a variety of tight-binding models (s, sp3s ∗ , sp3d5s ∗ ), for the calculation of excitonic and phonon spectra and optical transition rates; and (c) A quantum-corrected (benchmarked against the non-equilibrium Green function formalism) 3-D Monte Carlo electron–phonon transport kernel. Using QuADS, nanoelectronic device designers will be able to address many challenging issues including crystal atomicity, defects, interfaces and surfaces, strain relaxation, piezoelectric and pyroelectric polarization, quantum confinement, highly-interacting and dissipative current and phonon paths, and performance in harsh environments – all on an equal footing. With the multi-million atom handling capability, the simulator creates new engineering routes for optimizing the efficiency and reliability of nanoelectronic and optoelectronic devices that were previously infeasible. Successful applications of QuADS are demonstrated by three examples: (1) Effects of internal fields in InN/GaN quantum dots; (2) Importance of second order polarization in InAs/GaAs quantum dots; and (3) Modeling unintentional single charge effects in silicon nanowire FETs. QuADS uses several novel, memory-miserly, parallel and fast algorithms, and incorporates state-of-the-art fault-tolerant software design approaches, which enables the simulator to assess the reliability of available petaflop computing platforms (TeraGrid, NCCS, NICS). A web-based online interactive version for educational purposes will soon be available on http://www.nanoHUB.org
This paper references
10.1017/cbo9780511618611
Fundamentals of carrier transport
M. Lundstrom (1990)
10.1109/MSPEC.2010.5491014
The world's best gallium nitride
R. Stevenson (2010)
10.1007/978-1-4615-4026-7_2
Scattering Mechanisms for Semiconductor Transport Calculations
J. Bude (1991)
10.1103/PHYSREVB.71.045318
Cylindrically shaped zinc-blende semiconductor quantum dots do not have cylindrical symmetry: Atomistic symmetry, atomic relaxation, and piezoelectric effects
G. Bester (2005)
10.1063/1.2361174
Polarized photoluminescence and absorption in A-plane InN films
J. Bhattacharyya (2006)
10.1002/PSSC.200460319
Growth of InN quantum dots by MOVPE
S. Ruffenach (2005)
10.1038/35022529
Nitride semiconductors free of electrostatic fields for efficient white light-emitting diodes
P. Waltereit (2000)
10.1063/1.2139621
Optical properties of self-organized wurtzite InN∕GaN quantum dots: A combined atomistic tight-binding and full configuration interaction calculation
N. Baer (2005)
10.1007/S10825-004-7066-5
A Self-Consistent Event Biasing Scheme for Statistical Enhancement
M. Nedjalkov (2004)
10.1088/0957-4484/21/1/015204
Electroluminescence from a single InGaN quantum dot in the green spectral region up to 150 K.
J. Kalden (2010)
10.1115/1.2818765
Modeling the Thermal Conductivity and Phonon Transport in Nanoparticle Composites Using Monte Carlo Simulation
Ming-Shan Jeng (2008)
10.1017/cbo9781139164313
Quantum Transport: Atom to Transistor
S. Datta (2004)
10.1109/LED.2009.2027614
Impact of Gate Electrodes on $\hbox{1}/f$ Noise of Gate-All-Around Silicon Nanowire Transistors
Chengqing Wei (2009)
10.1109/NEMS.2007.352172
Atomistic Simulation of Non-Degeneracy and Optical Polarization Anisotropy in Pyramidal Quantum Dots
Shaikh Ahmed (2007)
10.1063/1.1814810
Effect of anharmonicity of the strain energy on band offsets in semiconductor nanostructures
O. Lazarenkova (2004)
10.1063/1.366631
COMPARISON OF TWO METHODS FOR DESCRIBING THE STRAIN PROFILES IN QUANTUM DOTS
C. Pryor (1998)
10.1109/TED.2004.842715
Narrow-width SOI devices: the role of quantum-mechanical size quantization effect and unintentional doping on the device operation
D. Vasileska (2005)
10.1103/PhysRevA.57.120
Quantum computation with quantum dots
D. Loss (1998)
10.1103/PHYSREVB.39.7852
Monte Carlo studies of nonequilibrium phonon effects in polar semiconductors and quantum wells. I. Laser photoexcitation.
Lugli (1989)
10.1103/PhysRevLett.96.187602
Importance of second-order piezoelectric effects in zinc-blende semiconductors.
G. Bester (2006)
10.1063/1.1810631
High-power and reliable operation of vertical light-emitting diodes on bulk GaN
Xian-An Cao (2004)
10.1021/NL035162I
Controlled Growth and Structures of Molecular-Scale Silicon Nanowires
Y. Wu (2004)
10.1063/1.2203510
Photoluminescence properties of self-assembled InN dots embedded in GaN grown by metal organic vapor phase epitaxy
W. Ke (2006)
10.1007/978-0-387-30440-3_343
Multimillion Atom Simulations with Nemo3D
S. Ahmed (2009)
10.1063/1.92959
Multidimensional quantum well laser and temperature dependence of its threshold current
Y. Arakawa (1982)
10.1103/PHYSREVB.48.2244
Monte Carlo study of electron transport in silicon inversion layers.
Fischetti (1993)
10.1103/PhysRevB.67.121301
Practical design and simulation of silicon-based quantum-dot qubits
M. Friesen (2003)
10.1109/TNANO.2005.851239
Parameter-free effective potential method for use in particle-based device simulations
S. Ahmed (2005)
10.1063/1.1637934
Plastic strain relaxation of nitride heterostructures
E. Bellet-Amalric (2004)
10.1109/TED.2007.902879
Atomistic Simulation of Realistically Sized Nanodevices Using NEMO 3-D—Part I: Models and Benchmarks
Gerhard Klimeck (2007)
10.1063/1.356350
Carrier tunneling and device characteristics in polymer light‐emitting diodes
I. Parker (1994)
10.1063/1.1482796
First-principles calculation of the piezoelectric tensor d⇊ of III–V nitrides
F. Bernardini (2002)
10.1103/PHYSREVLETT.87.183601
Quantum Cascade of Photons in Semiconductor Quantum Dots
E. Moreau (2001)
10.1038/30156
A silicon-based nuclear spin quantum computer
B. Kane (1998)
10.1088/1742-6596/180/1/012075
Advancing nanoelectronic device modeling through peta-scale computing and deployment on nanoHUB
Benjamin P. Haley (2009)
10.1063/1.2807624
Electronic transport in mesoscopic systems
S. Datta (1995)
10.1063/1.3044395
Electrically driven single InGaN/GaN quantum dot emission
A. Jarjour (2008)
10.3970/CMES.2002.003.601
Development of a Nanoelectronic 3-D (NEMO 3-D ) Simulator for Multimillion Atom Simulations and Its Application to Alloyed Quantum Dots
Gerhard Klimeck (2002)
10.1103/PhysRevB.74.155322
Interrelation of structural and electronic properties in InxGa1-xN/GaN quantum dots using an eight-band k · p model
M. Winkelnkemper (2006)
10.1063/1.2736295
Influence of vacancies on metallic nanotube transport properties
N. Neophytou (2007)
10.1103/PhysRevB.62.12963
Theoretical interpretation of the experimental electronic structure of lens shaped, self-assembled InAs/GaAs quantum dots
A. Williamson (2000)
10.1021/JP0009305
Doping and Electrical Transport in Silicon Nanowires
Y. Cui (2000)
10.1109/TED.2009.2035531
Electronic Structure of InN/GaN Quantum Dots: Multimillion-Atom Tight-Binding Simulations
S. Ahmed (2010)
10.1109/LED.2008.2007752
Investigation of Low-Frequency Noise in Silicon Nanowire MOSFETs
J. Zhuge (2009)
10.1007/978-94-011-1812-5_2
7 × 7 Reconstruction on Si(111) Resolved in Real Space
G. Binnig (1983)
10.1017/cbo9780511626128
Transport In Nanostructures
D. Ferry (1997)
10.1021/NL025875L
High Performance Silicon Nanowire Field Effect Transistors
Y. Cui (2003)
10.1103/PHYSREVB.75.129902
Erratum: Strong carrier confinement in In x Ga 1-x N/GaN quantum dots grown by molecular beam epitaxy [Phys. Rev. B 75, 045314 (2007)]
M. Senes (2007)
Fundamentals of Semiconductor Fabrication
G. May (2003)
10.1126/science.267.5194.51
High-Luminosity Blue and Blue-Green Gallium Nitride Light-Emitting Diodes
H. Morko� (1995)
Numerical simulation of submicron semiconductor devices
K. Tomizawa (1993)
10.1103/PhysRevB.75.045314
Strong carrier confinement in InxGa1-xN/GaN quantum dots grown by molecular beam epitaxy
M. Senes (2007)
10.1103/PHYSREVB.74.081305
Effects of Linear and Nonlinear Piezoelectricity on the Electronic Properties of InAs/GaAs Quantum Dots
G. Bester (2006)
10.1109/TED.2009.2034792
Design Criteria for Near-Ultraviolet GaN-Based Light-Emitting Diodes
S. Chiaria (2010)
10.1063/1.1529312
Transferable tight-binding parametrization for the group-III nitrides
Jean-Marc Jancu (2002)
10.1063/1.2770776
Configuration of the misfit dislocation networks in uncapped and capped InN quantum dots
Juan G. Lozano (2007)
Progress in digital integrated electronics
G. Moore (1975)
10.1103/PHYSREVA.34.5080
Effective classical partition functions.
Feynman (1986)
10.1103/PhysRevB.77.125301
Decoherence due to contacts in ballistic nanostructures
I. Knezevic (2008)
10.1063/1.1432117
Two-dimensional quantum mechanical modeling of nanotransistors
A. Svizhenko (2002)
10.1126/SCIENCE.290.5500.2282
A quantum dot single-photon turnstile device.
P. Michler (2000)
10.1063/1.367390
High-power continuous-wave operation of a InGaAs/AlGaAs quantum dot laser
M. Maximov (1998)
10.1103/REVMODPHYS.55.645
The Monte Carlo method for the solution of charge transport in semiconductors with applications to covalent materials
C. Jacoboni (1983)
10.1088/0022-3727/42/14/145410
Kinetically controlled InN nucleation on GaN templates by metalorganic chemical vapour deposition
H. Wang (2009)
10.1038/386351A0
Nitride-based semiconductors for blue and green light-emitting devices
F. Ponce (1997)
10.1103/PHYSREV.145.637
Effect of Invariance Requirements on the Elastic Strain Energy of Crystals with Application to the Diamond Structure
P. Keating (1966)
10.1021/nl0727314
Significant enhancement of hole mobility in [110] silicon nanowires compared to electrons and bulk silicon.
A. Buin (2008)
10.1016/S1386-9477(02)00515-5
Electronic structure of piezoelectric In0.2Ga0.8N quantum dots in GaN calculated using a tight-binding method
T. Saitô (2002)
10.1103/PHYSREVLETT.102.195901
Atomistic simulations of heat transport in silicon nanowires.
D. Donadio (2009)
10.1103/PHYSREV.40.749
On the quantum correction for thermodynamic equilibrium
E. Wigner (1932)



This paper is referenced by
10.12989/ANR.2014.2.3.157
Atomistic simulation of surface passivated wurtzite nanowires: electronic bandstructure and optical emission
V. Chimalgi (2014)
10.1109/ICECE.2016.7853846
Multiscale-multiphysics modeling of nonclassical semiconductor devices
S. Ahmed (2016)
10.1016/J.SPMI.2015.04.034
Nonlinear Polarization and Efficiency Droop in Hexagonal InGaN/GaN Disk-in-Wire LEDs
V. Chimalgi (2013)
Atomistic modeling of phonon bandstructure and transport for optimal thermal management in nanoscale devices
S. Sundaresan (2014)
10.1201/9781315109763-6
Atomistic simulation of hierarchical nanostructured materials for optical chemical sensing
A. Bagaturyants (2017)
10.1007/S10825-015-0682-4
Multimillion-atom modeling of InAs/GaAs quantum dots: interplay of geometry, quantization, atomicity, strain, and linear and quadratic polarization fields
Shaikh Ahmed (2015)
10.1109/NMDC.2018.8605839
Role of Interfacial and Intrinsic Coulomb Impurities in Monolayer MoS2 FETs
K. Khair (2018)
10.1109/NANO.2017.8117456
Atomistic simulation of III-nitride core-shell QD solar cells
Abdulmuin M. Abdullah (2017)
10.1109/NANO.2017.8117451
Effects of uniaxial strain on polar optical phonon scattering and electron transport in monolayer MoS2 FETs
K. Khair (2017)
10.1016/J.SPMI.2016.12.050
Diameter dependent polarization in ZnO/MgO disk-in-wire emitters: Multiscale modeling of optical quantum efficiency
Saad M. Alqahtani (2017)
10.1109/TED.2020.2975888
Dilute Oxygen Alloys of ZnS as a Promising Toxic-Free Buffer Layer for Cu(In, Ga)Se2 Thin-Film Solar Cells
Saad M. Alqahtani (2020)
10.1007/s13391-020-00214-3
Strain-Dependent Polar Optical Phonon Scattering and Drive Current Optimization in Nanoscale Monolayer MoS2 FETs
K. Khair (2020)
Semantic Scholar Logo Some data provided by SemanticScholar