Design of semiconducting tetrahedral Mn1-xZnxO alloys and their application to solar water splitting

Physical Review X

Volumn 5, Issue 2, 2015, Pages

  Peng, Haowei ^a   Ndione, Paul F ^a   Ginley, David S ^a   Zakutayev, Andriy ^a   Lany, Stephan ^a  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY GAP; FILM GROWTH; HYDROGEN PRODUCTION; MANGANESE; MANGANESE OXIDE; MANGANESE REMOVAL (WATER TREATMENT); SEMICONDUCTING SILICON; SEMICONDUCTOR DOPING; SEMICONDUCTOR GROWTH; SOLAR ENERGY; SOLAR POWER GENERATION; THIN FILMS; TRANSITION METAL ALLOYS; TRANSITION METAL COMPOUNDS; TRANSITION METALS; ZINC; ZINC SULFIDE;

BIPOLAR CARRIER TRANSPORT; COMPOSITION STRUCTURE; SEMI-CONDUCTING PROPERTY; SEMICONDUCTOR PROPERTIES; SOLAR WATER SPLITTING; SOLAR-HYDROGEN GENERATION; THERMODYNAMIC SOLUBILITY; TRANSITION-METAL OXIDES;

STRUCTURAL PROPERTIES;

EID: 84937228030     PISSN: None     EISSN: 21603308     Source Type: Journal    
DOI: 10.1103/PhysRevX.5.021016     Document Type: Article

References (67)

1. J. C. Phillips, Bonds and Bands in Semiconductors (Academic Press, New York, 1973).
2. G. R. Fleming and M. A. Ratner, Grand Challenges in Basic Energy Sciences, Phys. Today 61, 28 (2008).
3. D. C. Look, Recent Advances in ZnO Materials and Devices, Mater. Sci. Eng. B 80, 383 (2001).
4. A. J. Bosman and H. J. van Daal, Small-Polaron Versus Band Conduction in Some Transition-Metal Oxides, Adv. Phys. 19, 1 (1970).
5. G. Mandel, Self-Compensation Limited Conductivity in Binary Semiconductors. I. Theory, Phys. Rev. 134, A1073 (1964).
6. O. Khaselev and J. A. Turner, A Monolithic Photovoltaic-Photoelectrochemical Device for Hydrogen Production via Water Splitting, Science 280, 425 (1998).
7. 3) Photoelectrodes, Chem. Sus. Chem. 4, 432 (2011).
8. 3, Phys. Rev. B 85, 201202(R) (2012).
9. K. M. Nam, Y.-I. Kim, Y. Jo, S. M. Lee, B. G. Kim, R. Choi, S.-I. Choi, H. Song, and J. T. Park, New Crystal Structure:Synthesis and Characterization of Hexagonal Wurtzite MnO, J. Am. Chem. Soc. 134, 8392 (2012).
10. R. Seshadri, Zinc Oxide-Based Diluted Magnetic Semiconductors, Curr. Opin. Solid State Mater. Sci. 9, 1 (2005).
11. H. Peng and S. Lany, Polymorphic Energy Ordering of MgO, ZnO, GaN, and MnO within the Random Phase Approximation, Phys. Rev. B 87, 174113 (2013).
12. D. K. Kanan and E. A. Carter, Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst, J. Phys. Chem. C 116, 9876 (2012).
13. D. K. Kanan and E. A. Carter, Ab Initio Study of Electron and Hole Transport in Pure and Doped MnO and MnO:ZnO Alloy, J. Mater. Chem. A 1, 9246 (2013).
14. 2{thorn} in Tetrahedral Fields, J. Inorg. Nucl. Chem. 28, 397 (1966).
15. V. Stevanovic, S. Lany, D. S. Ginley, W. Tumas, and A. Zunger, Assessing Capability of Semiconductors to Split Water Using Ionization Potentials and Electron Affinities Only, Phys. Chem. Chem. Phys. 16, 3706 (2014).
16. 1-xO Alloys, Appl. Phys. Lett. 75, 3327 (1999).
17. A. Zakutayev, N. H. Perry, T. O. Mason, D. S. Ginley, and S. Lany, Non-Equilibrium Origin of High Electrical Conductivity in Gallium Zinc Oxide Thin Films, Appl. Phys. Lett. 103, 232106 (2013).
18. P. F. Ndione, E. L. Ratcliff, S. R. Dey, E. L. Warren, H. Peng, S. Lany, T. G. Deutsch, A. Zakutayev, and D. S. Ginley, Rapid Screening of MnO-ZnO, a New Oxide-Alloy System for Water Splitting Applications (unpublished).
19. A. van de Walle and G. Ceder, The Effect of Lattice Vibrations on Substitutional Alloy Thermodynamics, Rev. Mod. Phys. 74, 11 (2002).
20. A. Zakutayev, F. J. Luciano, V. P. Bollinger, A. K. Sigdel, P. F. Ndione, J. D. Perkins, J. J. Berry, P. A. Parilla, and D. S. Ginley, Development and Application of an Instrument for Spatially Resolved Seebeck Coefficient Measurements, Rev. Sci. Instrum. 84, 053905 (2013).
21. 4 Thin Films, Phys. Rev. B 85, 085204 (2012).
22. A. Zakutayev, J. D. Perkins, P. A. Parilla, N. E. Widjonarko, A. K. Sigdel, J. J. Berry, and D. S. Ginley, Zn-Ni-Co-O Wide-Band-Gap p-Type Conductive Oxides with High Work Functions, MRS Commun.1, 23 (2011).
23. 2O Thin Films at Reduced Growth Temperature, APL Mater. 2, 022105 (2014).
24. B. D. Cullity, Elements of X-Ray Diffraction (Addison-Wesley, Reading, MA, 1959).
25. L. Hedin, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, Phys. Rev. 139, A796 (1965).
26. M. Shishkin and G. Kresse, Implementation and Performance of the Frequency-Dependent GW Method within the PAW Framework, Phys. Rev. B 74, 035101 (2006).
27. L. Y. Lim, S. Lany, Y. J. Chang, E. Rotenberg, A. Zunger, and M. F. Toney, Angle-Resolved Photoemission and Quasiparticle Calculation of ZnO: The Need for d Band Shift in Oxide Semiconductors, Phys. Rev. B 86, 235113 (2012).
28. xO, Phys. Rev. B 82, 115202 (2010).
29. J. Paier, M. Marsman, and G. Kresse, Dielectric Properties and Excitons for Extended Systems from Hybrid Functionals, Phys. Rev. B 78, 121201(R) (2008).
30. Y. Tanabe and S. Sugano, On the Absorption Spectra of Complex Ions II, J. Phys. Soc. Jpn. 9, 766 (1954).
31. G. Hautier, A. Miglio, D. Waroquiers, G.-M. Rignanese, and X. Gonze, How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis, Chem. Mater. 26, 5447 (2014).
32. H. Fröhlich, Electrons in Lattice Fields, Adv. Phys. 3, 325 (1954).
33. T. Holstein, Studies of Polaron Motion: Part II. The "Small" Polaron, Ann. Phys. (N.Y.) 8, 343 (1959).
34. S. Lany and A. Zunger, Polaronic Hole Localization and Multiple Hole Binding of Acceptors in Oxide Wide-Gap Semiconductors, Phys. Rev. B 80, 085202 (2009).
35. S. Lany, Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations, Phys. Status Solidi (b) 248, 1052 (2011).
36. C. Rödl, F. Fuchs, J. Furthmüller, and F. Bechstedt, Quasiparticle Band Structures of the Antiferromagnetic Transition-Metal Oxides MnO, FeO, CoO, and NiO, Phys. Rev. B 79, 235114 (2009).
37. 4: A New p-Type Transparent Conducting Oxide by Computational Materials Design, Adv. Funct. Mater. 23, 5267 (2013).
38. 4, Chem. Mater. 26, 4598 (2014).
39. S. Lany and A. Zunger, Polaronic Hole Localization and Multiple Hole Binding of Acceptors in Oxide Wide-Gap Semiconductors, Phys. Rev. B 80, 085202 (2009).
40. S. Lany, Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations, Phys. Status Solidi (b) 248, 1052 (2011).
41. P. Mori-Sanchez, A. J. Cohen, and W. Yang, Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction, Phys. Rev. Lett. 100, 146401 (2008).
42. O. F. Schirmer, Holes Bound as Small Polarons to Acceptor Defects in Oxide Materials: Why Are Their Thermal Ionization Energies So High?, J. Phys. Condens. Matter 23, 334218 (2011).
43. K. M. Rosso, D. M. A. Smith, and M. Dupuis, An Ab Initio Model of Electron Transport in Hematite (α-Fe2O3) Basal Planes, J. Chem. Phys. 118, 6455 (2003).
44. S. R. Pendlebury, M. Barroso, A. J. Cowan, K. Sivula, J. Tang, M. Grätzel, D. Klug, and J. R. Durrant, Dynamics of photogenerated holes in nanocrystalline α-Fe2O3 electrodes for water oxidation probed by transient absorption spectroscopy, Chem. Commun. (Cambridge) 47, 716 (2011).
45. Y. Ke, S. Lany, J. J. Berry, J. D. Perkins, P. A. Parilla, A. Zakutayev, T. Ohno, R. P. O'Hayre, and D. S. Ginley, Enhanced Electron Mobility Due to Dopant-Defect Pairing in Conductive ZnMgO, Adv. Funct. Mater. 24, 2875 (2014).
46. V. Bhosle, A. Tiwari, and J. Narayan, Metallic Conductivity and Metal-Semiconductor Transition in Ga-Doped ZnO, Appl. Phys. Lett. 88, 032106 (2006).
47. J. Y.W. Seto, The Electrical Properties of Polycrystalline Silicon Films, J. Appl. Phys. 46, 5247 (1975).
48. K. Ellmer and G. Vollweiler, Electrical Transport Parameters of Heavily-Doped Zinc Oxide and Zinc Magnesium Oxide Single and Multilayer Films Heteroepitaxially Grown on Oxide Single Crystals, Thin Solid Films 496, 104 (2006).
49. S. Cornelius, M. Vinnichenko, N. Shevchenko, A. Rogozin, A. Kolitsch, and W. Möller, Achieving High Free Electron Mobility in ZnO:Al Thin Films Grown by Reactive Pulsed Magnetron Sputtering, Appl. Phys. Lett. 94, 042103 (2009).
50. O. Dulub, L. A. Boatner, and U. Diebold, STM Study of the Geometric and Electronic Structure of ZnO(0001)-Zn, (000-1)-O, (10-10), and (11-20) Surfaces, Surf. Sci. 519, 201 (2002).
51. B. Meyer and D. Marx, Density-Functional Study of the Structure and Stability of ZnO Surfaces, Phys. Rev. B 67, 035403 (2003).
52. A. J. Nozik and R. Memming, Physical Chemistry of Semiconductor-Liquid Interfaces, J. Phys. Chem. 100, 13061 (1996).
53. M. Grätzel, Photoelectrochemical Cells, Nature (London) 414, 338 (2001).
54. Y. Liang, T. Tsubota, L. P. A. Mooij, and R. van de Krol, Highly Improved Quantum Efficiencies for Thin Film BiVO4 Photoanodes, J. Phys. Chem. C 115, 17594 (2011).
55. G. Kresse and D. Joubert, From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method, Phys. Rev. B 59, 1758 (1999).
56. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77, 3865 (1996).
57. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA {thorn} U Study, Phys. Rev. B 57, 1505 (1998).
58. A. Schrön, C. Rödl, and F. Bechstedt, Energetic Stability and Magnetic Properties of MnO in the Rocksalt, Wurtzite, and Zinc-Blende Structures: Influence of Exchange and Correlation, Phys. Rev. B 82, 165109 (2010).
59. M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Linear Optical Properties in the Projector-Augmented Wave Methodology, Phys. Rev. B 73, 045112 (2006).
60. R.W. Nunes and X. Gonze, Berry-Phase Treatment of the Homogeneous Electric Field Perturbation in Insulators, Phys. Rev. B 63, 155107 (2001).
61. G. Trimarchi, H. Peng, J. Im, A. J. Freeman, V. Cloet, A. Raw, K. R. Poeppelmeier, K. Biswas, S. Lany, and A. Zunger, Using Design Principles to Systematically Plan the Synthesis of Hole-Conducting Transparent Oxides:Cu3VO4 and Ag3VO4 as a Case Study, Phys. Rev. B 84, 165116 (2011).
62. 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 (1990).
63. A. van de Walle, Multicomponent Multisublattice Alloys, Nonconfigurational Entropy and Other Additions to the Alloy Theoretic Automated Toolkit, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 33, 266 (2009).
64. W. Humphrey, A. Dalke, and K. Schulten, VMD-Visual Molecular Dynamics, J. Mol. Graphics 14, 33 (1996).
65. A. Renninger, S. C. Moss, and B. L. Averbach, Local Antiferromagnetic Order in Single-Crystal MnO above the Néel Temperature, Phys. Rev. 147, 418 (1966).
66. I. D. Hughes, M. Däne, A. Ernst, W. Hergert, M. Lüders, J. B. Staunton, Z. Szotek, and W. M. Temmerman, Onset of Magnetic Order in Strongly-Correlated Systems from Ab Initio Electronic Structure Calculations: Application to Transition Metal Oxides, New J. Phys. 10, 063010 (2008).
67. J. A. Chan, S. Lany, and A. Zunger, Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism Due to Cation Vacancies in Zn chalcogenides, Phys. Rev. Lett. 103, 016404 (2009).