Publications Resulting from
EERE-Supported Work on Photovoltaic Materials to NREL's Solid State
Theory
Group
PI: Alex Zunger
Method
Developments
Silicon:
Transition-Metal Impurities and Their Effects on
Si
Making Si a Direct
Band Gap Material
Silicon: The Effects
of Main-Group Impurities
III-V: The Effect of
Impurities
III-V: Surface States
III-V:
Band Offsets
III-V: Schottky Barriers
and Metal/Semiconductor
Contacts
III-V:
Alloys: Optical Bowing
III-V: Alloys:
Thermodynamic Stability, Miscibility, Gap,
Phase-Diagram
III-V:
Non-Isovalent Alloys with Si, Ge
III-V:
Alloys: Spontaneous Ordering and Composition-Modulation
(Only Work Funded by PV)
III-V: Epitaxy and
Growth Effects
II -VI and Related
Compounds: Band Structure Alloy Bowing
Chalcopyrites: Band
Structure, XPS
Chalcopyrites: Alloys with
II-VI's
Chalcopyrites: Band
Offsets
Chalcopyrite
Alloy: Optical Bowing
Chalcopyrites:
Defects
& Impurities
Chalcopyrites: The Effects of
Ga-Additions and
Na-Additions
Chalcopyrites: Doping
Effects
Chalcopyrites:
Grain-Boundaries
Transparent
Conducting Oxides
Predicting
New PV Materials
Method
Developments:
1.
J. P. Perdew and A. Zunger, "Self-Interaction Correction To
Density
Functional Approximations For Many Electron Systems", Phys. Rev. B. 23, 5048‑5079
(1981).
2.
P. Bendt and A. Zunger, "A New Approach for Solving the
Density
Functional Self-Consistent Field Problem", Phys. Rev. B. 26, 3114‑3137
(1982).
3.
P. Bendt and A. Zunger, "Simultaneous Relaxation of
Nuclear
Geometries and Electronic Charge Densities in Electronic Structure
Theories", Physical
Review Letters 50, 1684-1688 (1983).
4.
D. M. Wood and A. Zunger, "A New Method for
Diagonalizing
Large Matrices", J. Phys. A 18,
1343‑1359 (1985).
Silicon:
Transition-Metal Impurities and Their Effects on
Si
5.
A. Zunger and U. Lindefelt, "Theory of Substitutional and
Interstitial 3d Impurities in Silicon", Phys. Rev. B. Rapid Communications 26, 5989‑5992 (1982).
6.
A. Zunger and U. Lindefelt, "Substitutional 3d
Impurities in
Silicon: A Self-Regulating System", Solid State Commun. 45, 343-346 (1983).
7.
A. Zunger and U. Lindefelt, "Electronic Structure
of
Transition Atom Impurities in Semiconductors: Substitutional 3d
Impurities in
Silicon", Phys. Rev. B. 27,
1191-1227 (1983).
8.
A. Zunger, "Applicability of the Local Density Theory to
Interstitial Transition Metal Impurities in Silicon", Phys. Rev. B.
Rapid Communications 28, 3678‑3631
(1983).
9.
H. Katayama‑Yoshida and A. Zunger, "Localization
and
Magnetism of Interstitial Iron Impurity in Silicon", Physical
Review
Letters 53, 1256‑1259 (1984).
10.
U. Lindefelt
and A. Zunger, "Breathing Mode Relaxation Around Tetrahedral
Interstitial
3d Impurities in Silicon", Phys. Rev. B. Rapid
Communications 30, 1102-1105 (1984).
11.
U. Lindefelt
and A. Zunger, "Interstitial Transition Atom Impurities in
Silicon: Electronic Structure and Lattice Relaxation", J.
Phys. C 17,
6047-6062 (1984).
12.
H. Katayama-Yoshida
and A. Zunger, "Chemical Trends in Ground and Excited State
Properties of
Interstitial 3D Impurities in Silicon", Phys. Rev. B. Rapid
Communications 31, 8317‑8320 (1985).
13.
H. Katayama-Yoshida
and A. Zunger, "Calculation of the Spin Polarized Electronic
Structure of
Interstitial Iron Impurity in Silicon", Phys. Rev. B. 31, 7877-7899 (1985).
14.
A.
Fazzio, M.J. Caldas, and A. Zunger, "Electronic Structure of Copper,
Silver and
Gold Impurities in Silicon", Phys. Rev. B.
32, 934‑954 (1985).
15.
A.
Zunger, "Electronic Structure of 3d Transition Atom Impurities in
Semiconductors", in Solid State Phys,
edit. F. Seitz, D. Turnbull, and H. Ehrenreich (Acad
Press, NY)
Vol. 39, 275-464 (1986).
Making
Si a Direct Band Gap Material
16.
S. Froyen,
D. M. Wood, and A. Zunger, "New Optical Transitions in
Strained
SinGen Superlattices", Phys. Rev. B. Rapid
Communications 36, 4547-4550 (1987).
17.
S.
Froyen, D. M. Wood, and A. Zunger, "New Ordering-Induced Optical
Transitions in
Strained Si-Ge Superlattices", Mat.
Res. Soc. 91,
293-298
(1987).
18.
S.
Froyen, D. M. Wood, and A. Zunger, "Structural and Electronic
Properties of
Epitaxial Thin-Layer Sin Gen Superlattices", Phys.
Rev. B. 37,
6893-6907 (1988).
19.
S.
Froyen, D. M. Wood, and A. Zunger, "Electronic Structure and Optical
Properties
of Si‑Ge Superlattices", Physical Review Letters (Comment) 62, 975 (1989).
20.
S.
Froyen, D. M. Wood, and A. Zunger, "Electronic Structure of [110] Si-Ge
Thin-layer Superlattices", Appl. Phys. Lett. 54, 2435-2437 (1989).
21.
S.
Froyen, D. M. Wood, and A. Zunger, "Electronic Structure of Ultrathin SinGen
Strained Superlattices: The Possibility of Direct Band Gaps", Thin
Solid
Films 183, 33-48
(1989).
22.
J.
E. Bernard and A. Zunger, "Strain Energy and Stability in Si/Ge
Compounds,
Alloys, and Superlattices", Phys. Rev. B.
44, 1663-1681 (1991).
23.
C.Y.
Yeh, S.B. Zhang, and A. Zunger, "Identity of the Light Emitting States
in
Porous Silicon Wires", Appl. Phys. Lett.
63, 3455 (1993).
Silicon:
The Effects of Main-Group Impurities
24.
V. Singh,
A. Zunger, and U. Lindefelt, "A Reversal in the Order of
Impurity
Binding Energies with Atomic Energies", Phys. Rev. B. Rapid
Communications 27, 1420-1423 (1983).
25.
V. A. Singh,
U. Lindefelt, and A. Zunger, "Electronic Structure of
Substitutional
Chalcogen Impurities in Silicon", Phys. Rev. B. 27, 4909-4923 (1983).
26.
S.
Froyen and A. Zunger, "Metastable Impurities in Semiconductors: Si:Mg
and
Si:Be", Phys. Rev. B. Rapid Communications 34
7451-7454 (1986).
III-V's:
The Effect of Impurities
27.
V. A.
Singh and A. Zunger, "Electronic Structure of Transition Atom
Impurities
in GaP", Phys. Rev. B. 31,
3729-3759 (1985).
28.
A. Zunger,
"Theory of 3d Transition Atom Impurities in Semiconductors", Annual
Review
of Material Science 15,
411‑453
(1985).
29.
H.
Katayama-Yoshida and Alex Zunger, "Prediction of a Low Spin Ground
State in the
GaAs:V2+ Impurity Systems", Phys. Rev. B. Rapid
Communications 33, 2961-2964 (1986).
III-V:
Surface States
30.
A.
Zunger, "Nonlocal Pseudopotential Calculation of the Electronic
Properties of
Relaxed GaAs (110) Surface", Phys. Rev. B.
22, 959-969 (1980).
31.
S.
B. Zhang and A. Zunger, "Structure of the As vacancy on GaAs (110)
surfaces", Physical
Review Letters 77, 119-122 (1996).
III-V:
Band Offsets
32.
S.-H. Wei and A.
Zunger, "Calculation of Valence Band
Offset of Common-Anion Semiconductor Heterojunctions from Core Levels:
The
Role of Cation d Orbitals", J. Vac. Sci. Technol B 5, 1239-1245 (1987).
33.
R.
G. Dandrea, S. Froyen, and A. Zunger, "Stability and Band Offsets of
Heterovalent Superlattices: Si/GaP, Ge/GaAs and Si/GaAs", Phys.
Rev. B. Rapid
Communications 42, 3213-3216 (1990).
34.
S.H.
Wei and A. Zunger, "Valence Band Splittings and Band Offsets in AlN,
GaN, and
InN", Apply. Phys. Lett. 69,
2719-2721 (1996).
35.
S.H.
Wei, and A. Zunger, "Calculated natural band offsets of all II-VI and
III-V
semiconductors", Appl. Phys. Lett. 72,
2011 (1998).
III-V:
Schottky Barriers and Metal/Semiconductor
Contacts:
36.
A. Zunger,
"The Initial Stage of Formation of a Metal-Semiconductor Interface: Al
on GaAs
(110)", J. Vac. Sci. Technol.
19,
690‑692 (1981).
37.
A.
Zunger, "Al on GaAs (110) Interface: The Possibility of Adatom Cluster
Formation",
Phys. Rev. B. 24,
4372‑4391
(1981).
38.
R. R. Daniels,
A. D. Katnani, T. X. Zhao, G. Margaritondo,
and
A. Zunger, "The Initial Adsorption State for Al on GaAs (110) and
Its
Role in the Schottky Barrier Formation", Physical Review Letters 49, 895‑898 (1982).
39.
A. Zunger,
"The Origin of Schottky Barriers on the Cleavage Plane of III‑V
Semiconductors: Review of Some Recent Theoretical Work", Thin
Solid Films 104,
301‑316 (1983).
III-V
Alloys: Optical Bowing
40.
A.
Zunger and J. E. Jaffe, "Structural Origin for Optical Bowing
in
Semiconductor Alloys", Physical Review Letters 51, 662‑665 (1983).
41.
A.
Zunger, S.‑H. Wei, L. G. Ferreira, and J. E. Bernard, "Special
Quasirandom Structures", Physical Review Letters 65, 353-356 (1990).
42.
S.‑H.
Wei, L. G. Ferreira, J. E. Bernard, and A. Zunger, "Electronic
Properties of
Random Alloys: Special Quasirandom Structures", Phys. Rev. B. 42, 9622-9649
(1990).
43.
R.
Magri, S. Froyen, and A. Zunger, "Electronic Structure and Density of
States of
Random AlGaAs, GaAsP, and InGaAs Semiconductor Alloys", Phys. Rev.
B. 44, 7947-7964
(1991).
44.
K.
Mader and A. Zunger, "Effects of Atomic Clustering on the Optical
Properties of
III-V Alloys", Appl. Phys. Lett. 64,
2882-2884 (1994).
III
-V Alloys: Thermodynamic Stability, Miscibility, Gap,
Phase-Diagram
45.
J.
L. Martins and A. Zunger, "Bond Lengths Around Isovalent
Impurities and in
Semiconductor Alloys", Phys. Rev. B. Rapid Communications 30, 6217‑6220 (1984).
46.
J.L.
Martins and A. Zunger, "Structural and Chemical Changes in Binary vs.
Ternary
Tetrahedral Semiconductors", Phys. Rev. B. Rapid Communications 32, 2689‑2692 (1985).
47.
A. A. Mbaye,
L. G. Ferreira, and A. Zunger, "First Principles
Calculations of
Semiconductors Alloy Phase Diagrams", Physical Review Letters 58, 49-52 (1987).
48.
L. G. Ferreira,
A. Mbaye, and A. Zunger, "Elastic and Chemical Interactions
in Binary
Alloy Phase Diagrams", Phys. Rev. B. Rapid Communications 35, 6475-6478 (1987).
49.
D.
M. Wood and A. Zunger, "Composition Pinning in Semiconductor Alloys", Phys.
Rev. B. Rapid Communications 38,
12,756-12,759 (1988).
50.
L.
G. Ferreira, S.‑H. Wei, and A. Zunger, "First-Principles Calculation of
Alloy Phase Diagrams: The Renormalized Interaction Approach", Phys.
Rev. B. 40,
3197-3231 (1989).
51.
S.‑H.
Wei, L. G. Ferreira, and A. Zunger, "First-Principles Calculation of
Temperature-Composition Phase Diagrams of Semiconductor Alloys", Phys.
Rev.
B. 41, 8240-8269
(1990).
III ŠV:
Non-Isovalent Alloys with Si, Ge
52.
R. Osorio,
S. Froyen, and A. Zunger, "Structural Phase Transition in (GaAs)1‑xGe2x
and (GaP)1‑xSi2x Alloys: Test of the Bulk
Thermodynamic Description", Phys. Rev. B.
43, 14055-14072 (1991).
53.
R. Osorio,
S. Froyen, and A. Zunger, "Superlattice Energetics and Alloy
Thermodynamics of
GaAs/Ge", Solid State Commun.
78,
249-255 (1991).
III -V
Alloys:
Spontaneous Ordering and Composition-Modulation
(Only Work Funded by PV)
54.
G. P.
Srivastava, J. L. Martins, and A. Zunger, "Atomic
Structure and
Ordering in Semiconductor Alloys", Phys. Rev. B Rapid
Communications 31, 2561-2564 (1985). Erratum, Phys.
Rev. B.
38, 12694 (1988).
55.
A.
Zunger, "Ternary Semiconductors and Ordered Pseudobinary Alloys:
Electronic
Structure and Prediction of New Materials", Int. J. Quantum. Chem. 19, 629‑653 (1986).
56.
J.L.
Martins and A. Zunger, "Ordering and Decomposition in Semiconductor
Alloys", J.
Mat. Res. Rapid Communications 1, 523-526
(1986).
57.
A. Zunger,
"Order-Disorder Transformations in Ternary Tetrahedral Semiconductors",
Applied
Physics Letters 50,
164-166
(1987).
58.
J.
E. Bernard, S.‑H. Wei, D. M. Wood, and A. Zunger, "Ordering-Induced
Changes in the Optical Spectra of Semiconductor Alloys", Appl.
Phys. Lett. 52,
311-313 (1988).
59.
J. E. Bernard,
L. G. Ferreira, S.‑H. Wei, and A. Zunger, "Ordering
of Isovalent Intersemiconductor Alloys", Phys. Rev. B. Rapid
Communications 38, 6338-6341 (1988).
60.
J.
E. Bernard, R. G. Dandrea, L. G. Ferreira, S. Froyen, S.‑H. Wei, and A.
Zunger, "Ordering in Semiconductor Alloys", Appl. Phys. Lett. 56, 731-733 (1990).
61.
S.
Froyen and A. Zunger, "Surface-Induced Ordering in GaInP", Physical
Review Letters 66, 2132-2135 (1991).
62.
J.
E. Bernard, S. Froyen, and A. Zunger, "Spontaneous Surface-Induced Long
Range
Order in Ga0.5In0.5P", Phys. Rev. B. 44, 11178-11195
(1991).
See also S.
Froyen and A. Zunger, "Surface Reconstructions and Surface Energies of
Monolayer Coverage Cation-Terminated Ga0.5In0.5P
(001)
Surfaces", J. Vac. Sci. Technol. 9B,
2176-2181 (1991).
63.
S.‑H.
Wei and A. Zunger, "Proposal for III‑V Ordered Alloys with Infrared
Band
Gaps", Appl. Phys. Lett. 58,
2684-2686 (1991).
64.
D.B.
Laks, S.-H. Wei, and A. Zunger, "Evolution of Alloy Properties with
Long-Range
Order", Physical Review Letters 69, 3766
(1992).
65.
S.-H.
Wei, D.B. Laks, and A. Zunger, "Dependence of the Optical Properties of
Semiconductor Alloys on the Degree of Long-Range Order", Appl.
Phys. Lett. 62,
1937-1939 (1993).
66.
S.H.
Wei, and A. Zunger, "Strain Effects on the Spectra of Spontaneously
Ordered
GaInP2", Appl. Phys. Lett. 64,
757-759 (1994).
67.
S.H.
Wei, and A. Zunger, "Optical Anisotropy and Spin Polarization in
Ordered GaInP2",
Appl Phys. Lett. 64,
1676-1678 (1994).
68.
S.
Froyen and A. Zunger, "Surface segregation & surface ordering in
III-V
semiconductor Alloys", Phys. Rev. B. 53,
4570-4575 (1996).
69.
S.
Froyen, A. Zunger and A. Mascarenhas, "Polarization fields and band
offsets in
GaInP/GaAs and ordered/disordered superlattices", Appl. Phys. Lett. 68, 2852-2854
(1996).
70.
A.
Zunger, "Spontaneous Atomic Ordering in Semiconductor Alloys: Causes,
Carriers, and Consequences", MRS Bulletin Special Issue 22, 20-26 (1997).
III
-V's: Epitaxy and Growth Effects
71.
J.
L. Martins and A. Zunger, "Stability of Ordered and Epitaxial
Semiconductor
Alloys", Physical Review Letters 56,
1400-1403 (1986).
72.
A.A.
Mbaye, A. Zunger, and D.M. Wood, "Structural Stability and Selectivity
of Thin
Epitaxial Semiconductors", Applied Physics Letters 49, 782-784 (1986).
73.
A. A. Mbaye,
D. M. Wood, and A. Zunger, "Stability of Pseudomorphic
Epitaxial
Semiconductors and Their Alloys", Phys. Rev. B. 37, 3008-3024 (1988).
74.
D. M. Wood
and A. Zunger, "Epitaxial Effects on Coherent Phase Diagrams", Physical
Review Letters 61, 1501-1504 (1988).
75.
S. Froyen,
S.‑H. Wei, and A. Zunger, "Epitaxy-Induced Structural Phase
Transformations", Phys. Rev. B. Rapid Communications 38, 10124-10127 (1988).
76.
D.
M. Wood and A. Zunger, "Epitaxial Effects on Coherent Phase Diagrams", Phys.
Rev. B. 40,
4062-4089 (1989).
77.
R.
G. Dandrea, J. E. Bernard, S.‑H. Wei, and A. Zunger, "Stability of
Coherently Strained Semiconductor Superlattices", Physical
Review Letters 64, 36-39 (1990).
78.
A.
Zunger, "Structural Effects in Coherent Epitaxial Semiconductor Films",
in Handbook
of Crystal Growth, Vol 3, edited
by D.T.J.
Hurle, Elsevier, Amsterdam, pp. 998-1047 (1994).
II
-VI and Related Compounds: Band Structure Alloy Bowing
79.
J.
Bernard and A. Zunger, "Electronic Structure of ZnS, ZnSe, ZnTe and
their
Pseudobinary Alloys", Phys. Rev. B. 36,
3199-3228 (1987).
80.
S.‑H.
Wei and A. Zunger, "Electronic Structure of II‑VI Compounds and Their
Alloys: Role of Cation d Bands", J. Cryst. Growth 86, 1-7 (1988).
81.
S.‑H.
Wei and A. Zunger, "Role of Metal d States in II‑VI
Semiconductors",
Phys. Rev. B. 37,
8958-8981 (1988).
82.
A.
Zunger and D. M. Wood, "Structural Phenomena in Coherent Epitaxial
Solids", J.
Cryst. Growth 98,
1-17
(1989).
83.
S.‑H.
Wei and A. Zunger, "Disorder Effects on the Density of States of the
II‑VI
Semiconductor Alloys HgCdTe, ZnCdTe, and HgZnTe", Phys. Rev. B. 43, 1662-1677
(1991).
84.
S.
B. Zhang, S. H. Wei and A. Zunger, "d-band excitations in II-VI
semiconductors: a broken symmetry approach to the core hole", Phys
Rev. B. 52,
13975-13982 (1995).
85.
S.-H.
Wei and A. Zunger, "Chemical trends in band offsets in Zn and Mn-based
II-VIs:
d-level pinning and offset compression", Phys. Rev. B. Rapid
Communications 53, 10,457-10,460 (1996).
86.
S.H.
Wei, and A. Zunger, "Calculated natural band offsets of all II-VI and
III-V
semiconductors", Appl. Phys. Lett. 72,
2011 (1998).
87.
S-H
Wei, S.B. Zhang and A. Zunger, "First-principles Calculation of Band
Offsets,
Optical Bowings, and Defects in CdS, CdSe, CdTe and their Alloys", J.
Appl.
Phys. 87,
1304-1311 (2000).
Chalcopyrites:
Band Structure, XPS
88.
J. E.
Jaffe and A. Zunger, "Anion Displacement and the Band Gap Anomaly
in
Ternary ABC2 Chalcopyrite Semiconductors", Phys. Rev. B.
Rapid
Communications 27, 5176-5179 (1983).
89.
J. Jaffe
and A. Zunger, "Electronic Structure of CuAlS2, CuGaS2,
CuAlSe2, CuGaSe2, and CuInSe2", Phys.
Rev.
B. 28, 5822‑5847
(1983).
90.
J.
E. Jaffe and A. Zunger, "Theory of the Band Gap Anomaly in ABC2
Chalcopyrite Semiconductors", Phys. Rev. B.
29, 1882‑1906 (1984).
91.
J. E.
Jaffe and A. Zunger, "Electronic Structure of the Ternary Pnictide
Semiconductors ZnSiP2, ZnGeP2, ZnSnP2,
ZnSiAs2
and MgSiP2", Phys. Rev. B.
30, 741-756 (1984).
92.
J.
E. Bernard and A. Zunger, "Ordered Vacancy Compound Semiconductors:
Pseudocubic
CdIn2Se4", Phys. Rev. B. 37, 6835-6856 (1988).
93.
S.H.
Wei, A. Zunger, I.H. Choi and P.Y. Yu, "Trends in band gap pressure
coefficients in chalcopyrite semiconductors", Phys. Rev. B. Rapid
Communications 58,
R1710
(1998).
Chalcopyrites:
Alloys with II-VI's
94.
R.
Osorio, Z.W. Lu, S.-H. Wei, and A. Zunger, "First Principles Phase
Diagrams of
Pseudoternary Chalcopyrite/Zincblende Alloys", Phys. Rev. B. Rapid
Communications 47, 9985-9988 (1993).
Chalcopyrites: Band
Offsets
95.
A.
Nelson, C.R. Schwerdtfeger, S.H. Wei, and A. Zunger, "Theoretical and
Experimental Studies of the ZnSe/CuInSe2 Heterojunction Band
Offsets", Appl. Phys. Lett. 62,
2557-2559 (1993): A. J. Nelson, D. W. Niles, C. R. Schwerdtfeger, S.-H.
Wei, A.
Zunger, and H. Hochst, "Prediction and observation of II-VI/CuInSe2
heterojunction band offsets", Electron Spectro. and Relat. Phenol. 68, 185 (1994).
96.
S.H.
Wei, and A. Zunger, "Band Offsets at the CdS/CuInSe2
Heterojunction", Appl. Phys. Lett. 63,
2549-2551 (1993).
97.
S.H.
Wei and A. Zunger, "Band offsets and optical bowing of chalcopyrites
and
Zn-based II-VI alloys", J. Appl. Phys. 78,
3846-3856, (1995).
Chalcopyrite
Alloy: Optical Bowing
98.
J.E.
Bernard and A. Zunger, "Optical Bowing in Zinc Chalcogenide
Semiconductor
Alloys", Phys. Rev. B. Rapid Communications 34, 5992-5995 (1986).
Chalcopyrites:
Defects & Impurities
99.
S.‑H.
Wei, L. G. Ferreira, and A. Zunger, "First-Principles Calculation of
Order-Disorder Transition in Chalcopyrite Semiconductors", Phys.
Rev. B. Rapid
Communications 45 2533-2536 (1992).
100.
S.B. Zhang, S.H.
Wei and A. Zunger, "Stabilization of Ternary Compounds via Ordered
Arrays of
Defect Pairs", Physical Review Letters 78, 4059-4062
(1997).
101.
S.H. Wei, S.B.
Zhang and A. Zunger, "Why is Heavily-defected CuInSe2 a Good
Opto-electronic Material: Defect Physics in CuInSe2", Int.
Conf.
Ternary & Multinary Compounds
(1997).
102.
S.B. Zhang, S.H.
Wei and A. Zunger, "A Phenomenological Model for Systematization and
Prediction
of Doping Limits in II-VI and I-III-VI2 Compounds", J.
Appl.
Phys. 83, 3192
(1998).
103.
S.B. Zhang, S.H.
Wei, A. Zunger and H. Katayama-Yoshida, "Defect Physics of the CuInSe2
Chalcopyrite Semiconductor", Phys. Rev. B.
57, 9642 (1998).
104.
S.H. Wei, S.B.
Zhang and A. Zunger, "Why is Heavily-Defected CuInSe2 a Good
Opto-Electronic
Material: Defect Physics in CuInSe2 (1998)", R.D. Tomlinson, A.E.,
Hill, R.D.
Pilkington, Proc. of the 11th Int'l Conf. on Ternary and
Multinary Compounds, ICTMC-11,
8-12, Salford
Institute of Physics Conf. Series #152,
pp. 765-771.
105.
S.B. Zhang, S-H Wei
and A. Zunger, "Overcoming Doping Bottlenecks in Semiconductors and
Wide-Gap
Materials", Physica-B 273-274, 976-980 (1999).
106.
S. Lany and A.
Zunger, "Metal-Dimer Atomic Reconstruction leading to deep donor states
in
anion vacancy in II-VI and chalcopyrite semiconductors", Physical
Review
Letters 93,
156404
(2004).
107.
S. Lany and A.
Zunger, "Anion vacancies as a source of persistent photoconductivity in
II-VI
and chalcopyrite semiconductors", Physical Review B 72, 035215 (2005).
Chalcopyrites:
The Effects of Ga-Additions and
Na-Additions
108.
S.H. Wei, S.B.
Zhang and A. Zunger, "The effects of Ga addition to CuInSe2 on its
electronic,
structural and defect properties", Appl. Phys. Lett. 72, 3199 (1998).
109.
S.H. Wei, S.B.
Zhang and A. Zunger, "Effects of Na on the electrical and structural
properties
of CuInSe2", J. Appl. Phys. 85, 7214-7218
(1999).
Chalcopyrites:
Doping Effects
110.
S.B. Zhang, S.H.
Wei and A. Zunger, "The microscopic origin of the phenomenological
doping-limit-rule in semiconductors and insulators", Physical
Review
Letters 84,
1232-1235 (2000).
111.
S.B. Zhang, S.H.
Wei and A. Zunger, "p vs. n Doping Asymmetry and Defect Physics in
ZnO", Phys.
Review B 63,
Article
No.075,205 (2001).
112.
C. Kilic and A.
Zunger, "n-type Doping and Passivation
of CuInSe2 and CuGaSe2 by Hydrogen", Physical
Review B
68, 075201 (2003).
113.
C. Kilic and A.
Zunger, "Doping of Chalcopyrites by Hydrogen", Applied Physics Letters 83, 2007 (2003).
114.
A. Zunger,
"Practical Doping Rules", App. Phys. Letters 83, 57 (2003).
115.
S. Lany, Y.J.
Zhao, C. Persson and A. Zunger, "Halogen n-type doping of chalcopyrite
semiconductors", Appl. Physics Letters 86,
042109 (2005).
116.
C. Persson, Y.J.
Zhao, S. Lany and A. Zunger, "n-type doping of CuInSe2 and CuGaSe2", Physical
Review B 72,
035211 (2005).
117.
S. Lany and A.
Zunger, "Light and Bias-induced
Metastability in Cu(In, Ga)Se caused by Vse-Vcu Vacancy Complex",
submitted to Applied
Physics Letters.
Chalcopyrites:
Grain-Boundaries
118.
J.E. Jaffe and A.
Zunger, "Defect-induced non-polar-to-polar transition at the surface of
chalcopyrite semiconductors," Phys. Rev., Rapid Communications 64, 241304
(2001).
119.
C. Person and A.
Zunger, "Anomalous Grain Boundary Physics in Polycrystalline CuInSe2:
The Existence of Hole Barrier", Physical Review Letters 91, 266401
(2003).
120.
M.J. Hetzer, Y.M.
Strzhemechny, M. Gao, L.J. Brillson, M. Contreras and A. Zunger,
"Direct
observation of copper depletion and potential changes at CuInGaSe2
grain
boundaries", Applied Physics Letters 86,
xxx (2005).
121.
C. Persson and A.
Zunger, "A Compositionally-Induced Valence Band Offset at the Grain
Boundaries
of Polycrystalline Chalcopyrites Creates a Hole Barrier", submitted to Appl.
Physics Letters.
Transparent Conducting
Oxides
122.
C. Kilic and A.
Zunger, "Origins of co-existence of conductivity and transparency in SnO2,"
Physical Review Letters 88, Article
No. 095501 (March 2002).
123.
C. Kilic and A.
Zunger, "n-type doping of oxides by hydrogen", Appl. Physics
Letters 80, 73
(2002).
Predicting New PV
Materials
124.
D. M. Wood,
A. Zunger, and R. deGroot, "Electronic Structure of Filled
Tetrahedral
Compounds", Phys. Rev. B. Rapid Communications 31, 2570-2573 (1985).
125.
A.E. Carlson, D.M.
Wood, and A. Zunger, "Electronic Structure of LiZnN and the
Interstitial
Insertion Rule", Phys. Rev. B. Rapid Communications 32, 1386‑1389 (1985).
126.
S.‑H. Wei
and A. Zunger, "Electronic Structure and Phase Stability of LiZnAs: A
Half
Ionic and Half Covalent Tetrahedral Semiconductor", Physical
Review
Letters 56, 528-531 (1986).
127.
S.‑H. Wei
and A. Zunger, "Alloy Stabilized Semiconducting and Magnetic Zincblende
Phase
of MnTe", Physical Review Letters 56,
2391-2394 (1986).
128.
D. M. Wood,
S.‑H. Wei, and A. Zunger, "Electronic Structure and Stability of AIBIICV
Filled Tetrahedral Compounds", in Ternary and Multinary Compounds,
Proc. 7th
Int. Conf., MRS, 1987, pp.
523-532.
129.
A. Zunger, S.
Wagner, and P.M. Petroff, "New Materials and Structures for
Photovoltaics", J.
Elect. Materials 22,
3-16
(1993).
130.
A. Zunger,
"Prediction of New Semiconductor and Transition Metal Structures and
their
Properties", Japan J. Appl. Phys. Suppl.
32-3, 14-21 (1993).
131.
A. Zunger,
"Predictions of Electronic Materials and Their Properties", in Current
Opinion in Solid State & Materials Science
3, 32 (1998).