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Deactivation – Sub-Microscopic Clusters Experimental findings: • Structures too small to be seen in EM ⇒ only “few” atoms • New phase nucleates, but decays quickly • Clustering dependent on B concentration and interstitial concentration ⇒ formation of B mI n clusters postulated; experimental estimate: m / n ~ 1.5* ⇒ Approach: • Calculate clustering energies from first principles up to “max.” m, n • Build continuum or atomistic kinetic-Monte Carlo model *S. Solmi et al., JAP 88, 4547 (2000). Computational Materials Science and Engineering
Cluster Formation – Reaction Barriers *Uberuaga, Windl et al. Computational Materials Science and Engineering Dimer study of the breakup of B 3 I 2 into B 2 I and BI showed:* •BIC reactions diffusion limited •Reaction barrier can be well approximated by difference in formation energies plus migration energy of mobile species.
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Ab-initio Assisted Process and Devi
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1. Semiconductor Technology Scaling
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Role of Ab-Initio Methods on Nanosc
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Bridging the Length Scales: Ab-Init
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Buczko et al. Abrupt vs. Diffuse In
Page 11 and 12: intensity (a.u.) 70 60 50 40 30 20
Page 13 and 14: site and momentum resolved DOS Si-L
Page 15 and 16: 0.5 nm nm Si Combining Theory and E
Page 17 and 18: Band Line-Up Si/SiO 2 Real-space ba
Page 19 and 20: Intensity Z-Contrast Ge/SiO Interfa
Page 21 and 22: Monte Carlo Results - Animation •
Page 23 and 24: 0.5 nm Si Intensity Si/SiO vs. Ge/S
Page 25 and 26: Conclusions 2 • Atomic-scale char
Page 27 and 28: I p ( ) ( ) 2 V = ∫ T , ( ) ( ) =
Page 29 and 30: The Molecular Transport Problem I E
Page 31 and 32: Accelerated Molecular Dynamics •
Page 33 and 34: Carbon Nanotube on Pt • From work
Page 35 and 36: Carbon Nanotube on Ti •Large rela
Page 37 and 38: Contact Dependence of I-V Curve for
Page 39 and 40: Contact Dependence of I-V Curve for
Page 41 and 42: Funding • Semiconductor Research
Page 43 and 44: Right: • Ti below 10 a.u. and abo
Page 45 and 46: The main peak in the X structure is
Page 47 and 48: Current (A)
Page 49 and 50: Previous calculations and new ones.
Page 51 and 52: MD smoothes out most of the conduct
Page 53 and 54: MOSFET Scaling: Ultrashallow Juncti
Page 55 and 56: Ab-Initio Calculations - Standard C
Page 57 and 58: How To Find Migration Barriers I
Page 59 and 60: Calculation of Diffusion Prefactors
Page 61: T( o C) Reason for Deactivation - S
Page 65 and 66: Activation and Clusters 30 min anne
Page 67 and 68: *A. Asenov Statistical Effects in N
Page 69 and 70: Vacuum level E F Lead CNT VB CNT-FE
Page 71 and 72: The main peak in the X structure is
Page 73: PDOS for the relaxed CNT in line wi
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