Advanced computation modeling
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Advanced Computation& Modeling. 馬尚德 (Alec Maassen van den Brink)– Quantum computing. 張亞中 (Yia-Chung Chang) –Nanostructure electronics & photonics. 謝東翰 (Tung-Han Hsieh) – Web computing. New Hire: Shu-Wei Chang -Nanophotonics. 關肇正 (Chao-Cheng Kaun)– Ab initio transport.

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Advanced Computation& Modeling

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Advanced computation modeling

Advanced Computation& Modeling

馬尚德 (Alec Maassen van den Brink)– Quantum computing

張亞中(Yia-Chung Chang) –Nanostructure electronics & photonics

謝東翰(Tung-Han Hsieh) – Web computing

New Hire: Shu-Wei Chang

-Nanophotonics

關肇正 (Chao-Cheng Kaun)– Ab initio transport

Vladimir Nazarov-CDFT


Missions

Missions

  • To carry out theoretical modeling in targeted areas of importance in applied sciences, including:

    1) Nanostructure optoelectronic devices

    2) Quantum information devices

    3) Optical metrology and nanophotonics

  • Provide theoretical guidance and analysis to experimental groups within RCAS


Progress in nanophotonics

Progress in Nanophotonics

  • Efficiency Enhancement of GaAs Photovoltaics Employing Antireflective Indium Tin Oxide Nanocolumns, (with P. Yu, NCTU) [ Adv. Mater., 20, 1–4 (2008); Y. Z. Hsu Scientific Paper Award, 2010] 

  • Aspect-ratio-dependent ultra-low reflection and luminescence of dry-etched Si nanopillars on Si substrate [Nanotechnology, 20, 035303, (2009)]

  • Spatial filtering by using cascading plasmonic gratings [Optics Express 17, 6218 (2009).]

  • Effective dielectric properties of biological cells: Generalization of the spectral density function approach [J. Phys. Chem. B 113 (29), 9924–9931 (2009)]

  • Dielectric response of AlSb from 0.7 to 5.0 eV determined by in situ ellipsometry [Appl. Phys. Lett. 94, 231913 (2009)]

  • T-shaped plasmonic array as a narrow-band thermal emitter or biosensor [Optics Exp. 17, 13526-31 (2009)]

  • Interband transitions of InAsxSb1−x alloy films [Appl. Phys. Lett. 95,111902 (2009)]

  • Manipulative depolarization and reflectance spectra of morphologically controlled nano-pillars and nano-rods [Optics Exp., 17, 20824-32 (2009)]

  • Optical metrology of randomly-distributed Au colloids on a multilayer film [Optics Exp. 18, 1310-15 (2010)]

  • Plasmon-polariton band structures of asymmetric T-shaped plasmonic gratings [Optics Exp. 18, 2509-14 (2010)]

  • Surface plasmon resonance ellipsometry based sensor for studying biomolecular interaction [Biosensors and Bioelectronics 25, 2633 (2010)]


Research progress in nanoelectronics

Research progress in nanoelectronics

  • Superconducting nanowires: Interplay of discrete transverse modes with supercurrent (Kaun)[Phys. Rev. B 80, 024513 (2009)]

  • Submonolayer quantum dot infrared photodetector [Appl. Phys. Lett. 94, 1 (2009)]

  • Bistable states of quantum dot array junctions for high-density memory [Jpn. J. Appl. Phys., 48, 104504 (2009)]

  • Cesium doped and undoped ZnO Nanocrystalline thin films: a comparative study of structural and Micro-Raman investigation of optical phonons, R. Thangavel [J. Ram. Spect. DOI 10.1002/jrs.2599 (2010)]

  • Surface States/Modes in One-Dimensional Semi-infinite Crystals, [Annals of Physics 325, 937-947 (2010)]

  • Thermoelectric and thermal rectification properties of quantum dot junctions, [Phys. Rev. B81, 205321 (2010)]


Progress in dft quantum structures

Progress in DFT & quantum structures

  • Exact dynamical exchange-correlation kernel of a weakly inhomogeneous electron gas [Phys. Rev. Lett.,102, 113001 (2009)]

  • Open a way for interpolation between low- and high frequency behavior of the xc kernel of an arbitrary system by expressing it in the high-frequency limit through a few ground-state properties. (Nazarov) [Phys. Rev. B 81, 245101 (2010)]

  • On the relation between the scalar and tensor exchange-correlation kernels of the time-dependent density-functional theory [J. Chem. Phys.. in press (2010)

  • Enhancement factor, electrostatic force and emission current in nanoneedle emitter [Euro Phys. Lett.85, 17001 (2009) ]

  • Field enhancement factor and field emission from a hemi-ellipsoidal metallic needle [Ultramicroscopy 109, 373 (2009)]

  • Van der Waals interaction between two crossed carbon nanotubes [ACS nano, in press (2010)]

  • Corrected field enhancement factor for the floating sphere model of carbon nanotube emitter [J. Appl. Phys., in press (2010)]

  • Development of GPU computing environment and Investigation of the novel "Adaptive Thick Restart Lanczos Algorithm" for low-lying eigenmode projection for large sparse Hermition matrix. (TH Hsieh)


Optical nanometrology

Optical nanometrology

  • Nanometrology allows optical inspection of the geometry of nanostructures down to 10nm scale.

  • It uses a best fit to the measured ellipsometric spectra via theoretical simulation (with efficient software) to determine the critical dimension.

  • If done correctly, one can reconstruct images of nm resolution by using an optical instrument (with wavelengths 100nm-1000nm).

  • It is noninvasive and capable of probing buried structures and biological systems


Sem of au nanoparticles of different sizes

SEM of Au Nanoparticles of different sizes

d = 20nm

d = 60nm

d = 80nm

d = 40nm


Ellipsometry results au np@60 o

Ellipsometry Results – Au [email protected]


Advanced computation modeling

Ellipsometry Measurement vs. simulation

  • Au nanoparticles: 20, 40, 60, 80 nm

  • angle of incidence: 60º

Fitting by a lattice model


Effects of site disorder

Effects of Site Disorder

f


Simplified model for structure factor

Simplified model for structure factor

S(g) = 1 + f ∑j≠0 exp{i (k-k0) ∙Rj}

= 1+ f 2π ∫aL rdr J0(gr) /Ac

= 1 + f [Nδk,k0 – 2π(a2/Ac)J1(ga) /ga],

f = similarity factor

N= total number of atoms considered,

g = k - k0

Ac = average cell volume

[S.-H. Hsu, Y.-C. Chang*, Y.-C. Chen, P.-K. Wei, Y. D. Kim, Optics Exp. 18, 1310 (2010)]


Au np 20 60 nm random without clusters

Au NP 20~60 nm, random (without clusters)


Au np 20 60 nm random without clusters1

Au NP 20~60 nm, random (without clusters)


Gf results random no clusters

GF results (random, no clusters)

  • substrate: glass slide coated with a buffer layer (e = 2.0)

  • parameters:

    • m = 7

    • isur = 1

  • cc = 1.0

  • gst = 2


Comparison of modeling based on random and periodic distributions

Comparison of modeling based on random and periodic distributions


Effects of clustering

Effects of clustering

2


Modeling potential for clusters

Modeling potential for clusters

V2

V3

V4


Au np 40 60 nm random with clusters

Au NP 40 & 60 nm, random (with clusters)


Au np 40 60 nm random with clusters1

Au NP 40 & 60 nm, random (with clusters)


Gf random with clustering

GF (random, with clustering)

  • angle of incidence: 55º, 60º

  • substrate: pseudo-dielectric constants fromAPTES w/o BSC modeling

  • common parameters:

    • m = 8

    • radial k mesh = 45

    • ns = 4

  • sk0 = gst = 1

  • cc = 1.0

  • isurf = 1


Summary

  • Samples with different sizes of Gold nanoparticles immobilized on a glass substrate are investigated by variable-angle spectroscopic ellipsometry (VASE) in the UV to near IR region.

  • Both the Green’s function method and rigorous coupled-wave analysis (RCWA) were used to model the ellipsometric spectra

  • GF method is 10 – 100 times more efficient than RCWA in most cases for lattice model calculation.

  • For random scattering problem, only GF method is used, and it is faster by another order of magnitude.

  • Our model calculations show reasonable agreement with the ellipsometric measurements.

  • This demonstrates that the spectroscopic ellipsometry could be a useful tool to provide information about the size and distribution of nanoparticles deposited on insulating substrate.

  • The technique can be extended to inspect buried nanostructures

Summary


Microscopic imaging ellipsometer

Microscopic imaging ellipsometer


Multiskop

Multiskop

  • original capabilities

    • single-wavelength measurement

    • variable-angle ellipsometry/reflectance (spatial resolution: ~ mm)

    • imagine ellipsometry (spatial resolution: 5~10 mm)

  • Ongoing upgrades

    • intense white-light source + monochromator

       spectroscopic measurement

    • in-house software

       scatterometry (scattering-type ellipsometry/reflectance)

    • atomic force microscope (AFM)

       increased spatial resolution (100 nm), tip-enhanced measurement

    • projected-field electromagnet

       magnetism-related studies


Advanced computation modeling

Introduction

  • Measures polarization change (ψ and Δ) when light reflects from a surface.

Properties of Interest:

Film Thickness

Refractive Index

Surface Roughness

Interfacial Regions

Anisotropy

Uniformity

Composition

Crystallinity

Biosensing

Figure (a) Ellipsometry measurement showing light reflected from sample surface parallel to the sample stage.

(b) SPR ellipsometry showing light reflected from sample surface perpendicular to the sample stage.

Source: J. A. Woollam Co., Inc.


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AuNPs(13nm)

SiO2(~4nm)

Gold(40nm)

Ti(5nm)

Sample preparation process


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Gold nanoparticle on gold substrate

1min

1min

5min

5min


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AuNP

1st EMA

2nd EMA or Au thin layer

3rd EMA

SPR dip with different surface coverage of Gold nanoparticles on Gold film

EMA layer

Gold=40nm

Gold=40nm

Ti

Ti

Glass

Glass

Gold nanoparticle is slice into

2EMA layers- 5 and 10 minutes

3EMA layers - 20, 60 and 120 minutes


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Non-uniform medium

Metal substrate

Image dipole,

multipole effect


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Bulk sensitivity measurement for bare Gold film and Gold nanoparticles coated on Gold film

Bare gold film

Bare gold film

AuNPs/ gold film (1min)

AuNPs/ gold film (1min)


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Dynamic measurement


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BSA / Anti-BSA interaction

Ti

Gold

Glass slide

Ti/Glass slide

Au/Ti/Glass slide

BSA

anti-BSA

Bare gold substrate

After attachment of BSA + anti-BSA

After attachment of

BSA + anti-BSA

Bare 13nm AuNPS


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Current study on BSA / Anti-BSA interaction

Surface mass density of BSA

adsorption on gold surface


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Dynamic measurement on various samples for BSA / Anti-BSA interaction


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Dynamic measurement on bare gold film for BSA / Anti-BSA interaction


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A comparison on biomolecular interaction study


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Comparison on sensitivity of various samples for BSA / Anti-BSA interaction


Conclusion

Conclusion

A very simple and promising technique is presented and further extended its potential application to investigate both spectroscopic and real time response of bio-molecular interaction based on the ellipsometry optical signals.

Surface Plasmon Resonance(SPR) of the gold film can be tune with various distribution of AuNPs coated on gold film.

Bulk refractive indices measurement shows that more densely packed AuNPs on gold film give higher refractive index (RI) resolution.

However, local refractive index change corresponding to the adsorption of BSA and subsequent attachment of anti-BSA measurement shows that sample dipped in AuNPs for 1 minute shows better sensitivity as compare to other dipping time as well as bare gold film.

Hence, direct correlation on sensitivity from bulk to local refractive index change is trivial and need further investigation.

SPR ellipsometry does make a unique tool to investigate various challenging issues in terms high affinity bio-detection with sub-nanometer thickness resolution.


Application software development

Application software development

  • LED/light scattering Simulator:

    Optical simulation for LED devices and optical metrology.

  • LASTO package:

    An abinitio computation package based on Linear Augmented Slater-Type Orbitals basis.

  • Nanostructure Simulator:

    Effective bond-orbital method for microsopic strain distribution, electronic states, and optical properties of semiconductor nanostructures computatio

  • GPU software development (Hsieh)


Future goals of acm group

Future goals of ACM group

  • Development of multiscale modeling package for future generation nanoscale optoelectronic devices (combining modeling techniques for electron transport, interface characteristics, optical properties and heat dissipation.

  • Couple theoretical modeling with experimental studies for development of novel nanometrology technology.

  • Modeling for spintronics, quantum information, and magnetic RAM.


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