grisel rivera batista science undergraduate laboratory internship program august 12, 2010
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Anomalous X-ray Diffraction Studies for Photovoltaic ApplicationsGrisel Rivera Batista
Science Undergraduate Laboratory Internship Program
August 12, 2010.
Advantages of AXRD
Sensitive to: Neighboring
elements in the periodic table.
Specific crystallographic phase.
Specific crystallographic site in a phase.
AXRD – Combination of Structural & Chemical TechniqueStructural (XRD) Chemical (XAS)
X-rays diffract from specific
planes
Diffraction peak
Near resonant absorption
energy
X-raysabsorbed
RESULT
Diffracted peak intensity ↓ depending on elements present on diffracting planes
0.0
0.2
0.4
0.6
0.8
1.0
2.182.23
2.28
9600 9650 9700 9750 9800
Inte
nsi
ty, I
(a.
u.)
Misra, S., Bettinger J., Anomalous X-ray Diffraction (AXRD), 5thAnnual SSRL School on Synchrotron X-ray Scattering Techniques in Materials and Environmental Sciences: Theory and Application. June 1st, 2010
fn = f0(Q) + f ′(E) + i f ′ ′(E)
f0(Q) = normal (E
independent)
f ’(E) = anomalous (E
dependent)
f ’’(E) = absorption (E
dependent)
atoms
n
lzkyhxinlkh
nnneEfF1
2),,( )(
• fn is the atomic scattering factor
• xn, yn, zn are the (fractional) positions of the nth
atom
• Atomic scattering strength (fn) varies near X-ray absorption edge
• Varying X-ray energy near absorption edge → total intensity changes
• fn depends on oxidation state of the elementVariation for Zn
Energy, E (eV)
9000 9200 9400 9600 9800 10000 10200
Sca
tter
ing S
tren
gth
10
12
14
16
18
20
22
24
Sca
tter
ing S
tren
gth
0
2
4
6
8
10
f0+ f'
f''
Anomalous X-ray Diffraction (AXRD)
2
hklhkl FI
Misra, S., Bettinger J., Anomalous X-ray Diffraction (AXRD), 5thAnnual SSRL School on Synchrotron X-ray Scattering Techniques in Materials and Environmental Sciences: Theory and Application. June 1st, 2010
Q (Å -1)
2.0 2.5 3.0 3.5 4.0
Inte
nsity
(a.u
.)
0.02
0.04
0.06
0.08
0.10
0.12
0.14
0.16
0.18(101)
(002)
(102)
(110)
(100)
(103)
(200)
(112)
(201)
ZnO loaded with Ga
Spinel Inversion
Inversion determines the amount of each cation found on either the tetrahedral or octahedral site, and has a big effect on the electrical properties.
MixedSpinel
(0 <n < 1)
Normal spinel ( n = 0)
(Co) (Zn) (Co)
B A B
Inverse spinel ( n = 1)
(Co) (Co) (Zn)
B A B
Degree of Inversion Continuum
Acknowledgments
U.S. Department of Energy, Office of Science, through the Summer Undergraduate Laboratory Internship Program (SULI)
Stanford Synchrotron Radiation Lightsource (SSRL) at SLAC National Accelerator Laboratory.
My mentors Michael Toney, Sumohan Misra, and Joanna Bettinger for their guidance during the realization of my project.
Stephen Rock and all the SULI staff at SLAC for give me the opportunity to work during this summer under their program.
References
Bettinger, J., Misra, S. Anomalous X-ray Diffraction (AXRD), California. 2010. Bettinger, J. Probing the Effects of Dopants, Defects, and Crystal Structure in
Spinel Transparent Conducting Oxides for Photovoltaic Applicationsi, California. Granqvist, C. G., Transparent conductors as solar energy materials: A
panoramic review, Department of Engineering Sciences, The Ångström Laboratory, Uppsala University, Uppsala, Sweeden. 2007.
Introduction to X-ray Diffraction, Materials Research laboratory, University of
California, Santa Barbara. 2010. Thomas, R.K., Simple Solids and their Surfaces [Online]. Available:
http://rkt.chem.ox.ac.uk/tutorials/surfaces/solids.html Pecharsky, V. K., Zavalij, P.Y., Fundamentals of Powder Diffraction and
Structural Characterization of Materials, Page 146-152, Springer, New York. 2005.
Cullity, B.D., Stock, S.R., Elements of X-Ray Diffraction, Page 31-47, Prentice Hall, New Jersey. 2001.