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MSE 6130: Final Exam Outline

Timothy Philip
August 1, 2013
1.

Atomic Shit
(a) Atomic quantum numbers
(b) Spin Orbit Coupling
i. Multiplicities of the SO states
ii. relative positions in E for these states

2.

Electrons & photons in solids


(a) p =

h
e

(b) Ep =

Ee =

h2
2m2e

hc
p

(c) Energy Diagrams


i.
ii.
iii.
iv.

Work Function
Conduction Band
Valence Band
Fermi level

(d) Empirical relationship between IM F P &KE


i.
ii.
iii.
iv.
v.

IM F P = EA2 + BE 1/2
E 2 for E < 100 eV
E 1/2 for E > 100 eV
IM F P 10 nm
I = I0 ex/IM F P

(e) Photon transmission


i.
ii.
iii.
iv.
v.
vi.
3.

I = I0 ex where = 1/atten
Si3 N4 (E = 1.5 keV) atten 1.5 m
Si3 N4 (E = 8 keV) atten 70 m
Ni (E = 1.5 keV) atten 200 nm
Ni (E = 8 keV) atten 10 m
As atoms become electron rich, atten goes down

Electron Transitions
(a) Transition Probabilities
i. Proportional to DoS of initial states (as seen in XPS)
ii. Proportional to DOS of final states (as seen in XAS)
(b) Relaxation Schemes
i. lifetimes of excited states
ii. Fluorescence - independent of Esource and chemical state (oxidation etc.)
1

iii. Auger - independent of Esource


4. Spectroscopies
(a) XPS
i. Xray to eject core electron
ii. Ekin = Esource Ebinding W
iii. Side Process: Fluorescence
A. Ephoton = EBE,K EBE,L3
iv. Side Process: Auger
A. L2 drops to fill K. Energy transfered to L3 which is ejected over
B. Ekin = EBE,K EBE,L2 EBE,L3
C. Labelling: Core-hole relaxation-state-1 relaxation-state-2: K L2 L3
v. XPS Calibrated such that Fermi Levels line up.
(b) Electron Energy Loss Spectroscopy (EELS)
i.
ii.
iii.
iv.

Electrons shot at sample. Read reflected sample


Skip the first side people within 50 eV - due to plasmon resonance
Next Peak is interest! It has ripples!
First remove edge step, then Fourier to get k-space function (k)

P N F (k)S 2 
v. (k) = i ri 2 k 0 exp(2i2 k 2 ) [exp(2ki (k)] sin [2kri + (k)]
A. N/r2 : radial distribution
B. Fi : back scattering amplitude
C. S02 : shake up / shake off losses
D. 2 : Debye-Waller factor - thermal statistics
E. : IMFP
vi. ELNES: Energy Loss Near Edge Structure
vii. EXELFS: EXtended Energy Loss Fine Structure
(c) X-ray Absorption Spectroscopy (XAS)
i.
ii.
iii.
iv.

Same as EELS but with photons. Really more often used.


EXAFS: Extended X-ray Absorption Fine Structure
XANES: X-Ray Absorption Near Edge Structure
NEXAFS: Near EdgeX-Ray Absorption Fine Structure

(d) Resolution of spectroscopy


i. Et = h

ii. = h

A. : core-hole lifetime fs
B. : energy spread
5.

Diffraction - 3D
(a) Bragg Condition
i. n = 2d sin

ii. dhkl = a/ h2 + k 2 + l2
(b) Structure Factor
i. 3D = 2(hu + kv + lw) DERIVE
ii. Structure factors for fcc (all derivatives), bcc, base centered
(c) LP Factor (shape, not function)
2

(d) absorption not a function of angle


(e) Scherer Equation
i. Peak bandwidth width tells thickness of sample.

ii. t = B cos
B
6.

Diffraction - 2D
(a) Wood Notation:
i. X{hkl}(p q)R A
A. X is substrate. A is adsorbate

ii. Ni{100}( 2 2)R45 O


iii. Does not tell anything about translations
(b) LEED - Low Energy Electron Diffraction
i.
ii.
iii.
iv.

7.

Choose interatomic distance


Esource : 20 eV 200 eV
= a sin = n
Notes about patterns
A. lengths are inversed
B. Angles are preserved
C. Translations are not preserved: move all points to one origin

XPS Setup
(a) Survey spectrum
i. Before the survey, make sure sampel is conductive. Use a metal reference is sample is not
conductive
ii. Use Large sample energy range to get all emissions from sample
(b) High resolution peak-of-interest (PE) spectrum
i. Zoom in on specific peaks
ii. Always good to look at valence band
(c) Analysis
i. Subtract background (Shirley background function)
ii. Integrate areas under each peok
A.

A3p3/2
A3p1/2

= (3 + 1)/(1 + 1) = 2

iii. XPS Peak - freeware


iv. Sometimes close peaks can blur. Use curve fit to separate them
A. Expect shake-up/shake-off losses. Use an asymmetry parameter
v. Some oxidation can get extra peaks in spectrum
(d) Energy Resolution
(e) Fermi level equilibration between sample and detector
8.

Raman & IR
(a) Harmonic oscillator solution: freq =

1
2c

2
f mm11+m
m2

(b) Degrees of Freedom


i. Linear: 3n-5
ii. Bent: 3n-6

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