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Kinetic Monte Carlo Ox. Modeling Simulation Algorithm for oxidation of Si:Ge: – Si lattice with O added between Si atoms – Addition of O atoms and hopping of Ge positions by KMC* – First-principles calculation of simplified energy expression as function of bonds: E [ ] eV = − 2. 71 − 7. 07 SiSi GeOGe GeGe SiOSi Windl et al., J. Comput. Theor. Nanosci. Computational Materials Science and Engineering n n − 2. 23 n − 8. 94 n − 2. 47 n −8. 05 SiGe n SiOGe *Hopping rate Ge: McVay, PRB 9 (74); ox rate SiGe: Paine, JAP 70 (91).
Monte Carlo Results - Animation • O • Ge Si not shown 2×4×22 nm 3 Concentration (cm -3 ) Computational Materials Science and Engineering Depth (cm) Ge conc. O conc.
Page 1 and 2: Ab-initio Assisted Process and Devi
Page 3 and 4: 1. Semiconductor Technology Scaling
Page 5 and 6: Role of Ab-Initio Methods on Nanosc
Page 7 and 8: Bridging the Length Scales: Ab-Init
Page 9 and 10: 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: Intensity Z-Contrast Ge/SiO Interfa
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 and 62: T( o C) Reason for Deactivation - S
Page 63 and 64: Cluster Formation - Reaction Barrie
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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