Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts

Biswas, Tathagata; Singh, Arunima K.

doi:10.1038/s41524-021-00640-3

Title: Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts

Journal Article · 18 November 2021 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-021-00640-3 · OSTI ID:1831552

Biswas, Tathagata;

Abstract The formation and disassociation of excitons play a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost associated with the examination of these properties. Here, we study the excitonic properties of nearly 50 photocatalysts using state-of-the-art Bethe–Salpeter formalism. These ~50 materials were recently recognized as promising photocatalysts for CO ₂ reduction through a data-driven screening of 68,860 materials. Here, we propose three screening criteria based on the optical properties of these materials, taking excitonic effects into account, to further down select six materials. Furthermore, we study the correlation between the exciton binding energies obtained from the Bethe–Salpeter formalism and those obtained from the computationally much less-expensive Wannier–Mott model for these chemically diverse ~50 materials. This work presents a paradigm towards the inclusion of excitonic effects in future materials discovery for solar-energy harvesting applications.

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Research Organization:: Arizona State University, Tempe, AZ (United States); University of California, Oakland, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0021230

OSTI ID:: 1831552

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 7; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (80)

FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications Jain, Anubhav; Ong, Shyue Ping; Chen, Wei Concurrency and Computation: Practice and Experience, Vol. 27, Issue 17 https://doi.org/10.1002/cpe.3505	journal	May 2015
Infrared Lattice Vibrations of CdGa2Te4 Neumann, H.; Moise, E.; Schwer, H. Crystal Research and Technology, Vol. 28, Issue 5 https://doi.org/10.1002/crat.2170280512	journal	January 1993
Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides Viñes, Francesc; Lamiel-García, Oriol; Chul Ko, Kyoung Journal of Computational Chemistry, Vol. 38, Issue 11 https://doi.org/10.1002/jcc.24744	journal	February 2017
Optical properties of intrinsic silicon at 300 K Green, Martin A.; Keevers, Mark J. Progress in Photovoltaics: Research and Applications, Vol. 3, Issue 3 https://doi.org/10.1002/pip.4670030303	journal	January 1995
Preparation, structure, and infrared lattice vibrations of LiInTe2 K�hn, G.; Schumann, B.; Oppermann, D. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 531, Issue 12 https://doi.org/10.1002/zaac.19855311209	journal	December 1985
First-principle calculations of structural, electronic, optical, elastic and thermal properties of $$\hbox {MgXAs}_{2}$$ MgXAs 2 ( $$\hbox {X}=\hbox {Si}, \hbox {Ge}$$ X = Si , Ge ) compounds Cheddadi, S.; Boubendira, K.; Meradji, H. Pramana, Vol. 89, Issue 6 https://doi.org/10.1007/s12043-017-1486-9	journal	November 2017
Effects of solid solution of Ga2Te3 with AIIBVI tellurides Woolley, J. C.; Ray, B. Journal of Physics and Chemistry of Solids, Vol. 16, Issue 1-2 https://doi.org/10.1016/0022-3697(60)90079-2	journal	November 1960
A high-throughput infrastructure for density functional theory calculations Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J. Computational Materials Science, Vol. 50, Issue 8 https://doi.org/10.1016/j.commatsci.2011.02.023	journal	June 2011
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav Computational Materials Science, Vol. 68 https://doi.org/10.1016/j.commatsci.2012.10.028	journal	February 2013
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows Mathew, Kiran; Montoya, Joseph H.; Faghaninia, Alireza Computational Materials Science, Vol. 139 https://doi.org/10.1016/j.commatsci.2017.07.030	journal	November 2017
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
A critical review on TiO2 based photocatalytic CO2 reduction system: Strategies to improve efficiency Shehzad, Nasir; Tahir, Muhammad; Johari, Khairiraihanna Journal of CO2 Utilization, Vol. 26 https://doi.org/10.1016/j.jcou.2018.04.026	journal	July 2018
Birefringence of optically uni-axial ternary semiconductors Chiker, F.; Kebbab, Z.; Miloua, R. Solid State Communications, Vol. 151, Issue 21 https://doi.org/10.1016/j.ssc.2011.07.026	journal	November 2011
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges Ganduglia-Pirovano, M. Verónica; Hofmann, Alexander; Sauer, Joachim Surface Science Reports, Vol. 62, Issue 6 https://doi.org/10.1016/j.surfrep.2007.03.002	journal	June 2007
Electrochemical Stability of Metastable Materials Singh, Arunima K.; Zhou, Lan; Shinde, Aniketa Chemistry of Materials, Vol. 29, Issue 23 https://doi.org/10.1021/acs.chemmater.7b03980	journal	November 2017
Comparison of Recombination Dynamics in CH ₃ NH ₃ PbBr ₃ and CH ₃ NH ₃ PbI ₃ Perovskite Films: Influence of Exciton Binding Energy Yang, Ye; Yang, Mengjin; Li, Zhen The Journal of Physical Chemistry Letters, Vol. 6, Issue 23 https://doi.org/10.1021/acs.jpclett.5b02290	journal	November 2015
Orbital Symmetry and the Optical Response of Single-Layer MX Monochalcogenides Antonius, Gabriel; Qiu, Diana Y.; Louie, Steven G. Nano Letters, Vol. 18, Issue 3 https://doi.org/10.1021/acs.nanolett.7b05286	journal	February 2018
TiO ₂ –MnO _x –Pt Hybrid Multiheterojunction Film Photocatalyst with Enhanced Photocatalytic CO ₂ -Reduction Activity Meng, Aiyun; Zhang, Liuyang; Cheng, Bei ACS Applied Materials & Interfaces, Vol. 11, Issue 6 https://doi.org/10.1021/acsami.8b02552	journal	May 2018
Discovery of Manganese-Based Solar Fuel Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High-Throughput Experiments Shinde, Aniketa; Suram, Santosh K.; Yan, Qimin ACS Energy Letters, Vol. 2, Issue 10 https://doi.org/10.1021/acsenergylett.7b00607	journal	September 2017
Detailed photocurrent spectroscopy of the semiconducting group VIB transition metal dichalcogenides Kam, K. K.; Parkinson, B. A. The Journal of Physical Chemistry, Vol. 86, Issue 4 https://doi.org/10.1021/j100393a010	journal	February 1982
Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor Ugeda, Miguel M.; Bradley, Aaron J.; Shi, Su-Fei Nature Materials, Vol. 13, Issue 12 https://doi.org/10.1038/nmat4061	journal	August 2014
Strongly bound excitons in anatase TiO2 single crystals and nanoparticles Baldini, E.; Chiodo, L.; Dominguez, A. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00016-6	journal	April 2017
Double-slit photoelectron interference in strong-field ionization of the neon dimer Kunitski, Maksim; Eicke, Nicolas; Huber, Pia Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-07882-8	journal	January 2019
Two-dimensional forms of robust CO2 reduction photocatalysts Torrisi, Steven B.; Singh, Arunima K.; Montoya, Joseph H. npj 2D Materials and Applications, Vol. 4, Issue 1 https://doi.org/10.1038/s41699-020-0154-y	journal	July 2020
First principles high throughput screening of oxynitrides for water-splitting photocatalysts Wu, Yabi; Lazic, Predrag; Hautier, Geoffroy Energy Environ. Sci., Vol. 6, Issue 1 https://doi.org/10.1039/C2EE23482C	journal	January 2013
MXene: a promising photocatalyst for water splitting Guo, Zhonglu; Zhou, Jian; Zhu, Linggang Journal of Materials Chemistry A, Vol. 4, Issue 29 https://doi.org/10.1039/C6TA04414J	journal	January 2016
Insights into the excitonic processes in polymeric photocatalysts Wang, Hui; Jiang, Shenlong; Chen, Shichuan Chemical Science, Vol. 8, Issue 5 https://doi.org/10.1039/C7SC00307B	journal	January 2017
Solar thermal harvesting for enhanced photocatalytic reactions Hosseini Hashemi, Seyyed Mohammad; Choi, Jae-Woo; Psaltis, Demetri Physical Chemistry Chemical Physics, Vol. 16, Issue 11 https://doi.org/10.1039/c3cp55370a	journal	January 2014
Optical properties of SiAs single crystals Kunioka, Akio; Ho, K. K.; Sakai, Yoshio Journal of Applied Physics, Vol. 44, Issue 4 https://doi.org/10.1063/1.1662471	journal	April 1973
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells Shockley, William; Queisser, Hans J. Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519 https://doi.org/10.1063/1.1736034	journal	March 1961
Thermodynamics of excitons in semiconductors Wolfe, James P. Physics Today, Vol. 35, Issue 3 https://doi.org/10.1063/1.2914968	journal	March 1982
Is Auger recombination the ultimate performance limiter in concentrator solar cells? Vossier, Alexis; Hirsch, Baruch; Gordon, Jeffrey M. Applied Physics Letters, Vol. 97, Issue 19 https://doi.org/10.1063/1.3510474	journal	November 2010
Temperature dependence of exciton peak energies in ZnS, ZnSe, and ZnTe epitaxial films Pässler, R.; Griebl, E.; Riepl, H. Journal of Applied Physics, Vol. 86, Issue 8 https://doi.org/10.1063/1.371378	journal	October 1999
X-ray diffraction study on pressure-induced phase transformations and the equation of state of ZnGa ₂ Te ₄ Errandonea, D.; Kumar, R. S.; Gomis, O. Journal of Applied Physics, Vol. 114, Issue 23 https://doi.org/10.1063/1.4851735	journal	December 2013
Computational prediction of two-dimensional group-IV mono-chalcogenides Singh, Arunima K.; Hennig, Richard G. Applied Physics Letters, Vol. 105, Issue 4 https://doi.org/10.1063/1.4891230	journal	July 2014
Quasiparticle band structure and optical properties of hexagonal-YMnO3 Biswas, Tathagata; Jain, Manish Journal of Applied Physics, Vol. 120, Issue 15 https://doi.org/10.1063/1.4964690	journal	October 2016
Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment Yan, Qimin; Yu, Jie; Suram, Santosh K. Proceedings of the National Academy of Sciences, Vol. 114, Issue 12 https://doi.org/10.1073/pnas.1619940114	journal	March 2017
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
The electronic structure and optical response of rutile, anatase and brookite TiO ₂ Landmann, M.; Rauls, E.; Schmidt, W. G. Journal of Physics: Condensed Matter, Vol. 24, Issue 19 https://doi.org/10.1088/0953-8984/24/19/195503	journal	April 2012
Quasiparticle semiconductor band structures including spin–orbit interactions Malone, Brad D.; Cohen, Marvin L. Journal of Physics: Condensed Matter, Vol. 25, Issue 10 https://doi.org/10.1088/0953-8984/25/10/105503	journal	February 2013
Direct determination of monolayer MoS ₂ and WSe ₂ exciton binding energies on insulating and metallic substrates Park, Soohyung; Mutz, Niklas; Schultz, Thorsten 2D Materials, Vol. 5, Issue 2 https://doi.org/10.1088/2053-1583/aaa4ca	journal	January 2018
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
The Structure of Electronic Excitation Levels in Insulating Crystals Wannier, Gregory H. Physical Review, Vol. 52, Issue 3 https://doi.org/10.1103/PhysRev.52.191	journal	August 1937
Statistics of the Recombinations of Holes and Electrons Shockley, W.; Read, W. T. Physical Review, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRev.87.835	journal	September 1952
Electrical and Optical Properties of Intermetallic Compounds. III. Aluminum Antimonide Blunt, R. F.; Frederikse, H. P. R.; Becker, J. H. Physical Review, Vol. 96, Issue 3 https://doi.org/10.1103/PhysRev.96.578	journal	November 1954
Ab initio calculation of the macroscopic dielectric constant in silicon Baroni, Stefano; Resta, Raffaele Physical Review B, Vol. 33, Issue 10 https://doi.org/10.1103/PhysRevB.33.7017	journal	May 1986
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
Optical properties of rutile near its fundamental band gap Amtout, A.; Leonelli, R. Physical Review B, Vol. 51, Issue 11 https://doi.org/10.1103/PhysRevB.51.6842	journal	March 1995
Urbach tail of anatase TiO 2 Tang, H.; Lévy, F.; Berger, H. Physical Review B, Vol. 52, Issue 11 https://doi.org/10.1103/PhysRevB.52.7771	journal	September 1995
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Electron-hole excitations and optical spectra from first principles Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 62, Issue 8 https://doi.org/10.1103/PhysRevB.62.4927	journal	August 2000
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045112	journal	January 2006
Auger recombination of excitons in one-dimensional systems Wang, Feng; Wu, Yang; Hybertsen, Mark S. Physical Review B, Vol. 73, Issue 24 https://doi.org/10.1103/PhysRevB.73.245424	journal	June 2006
Implementation and performance of the frequency-dependent G W method within the PAW framework Shishkin, M.; Kresse, G. Physical Review B, Vol. 74, Issue 3 https://doi.org/10.1103/PhysRevB.74.035101	journal	July 2006
Self-consistent G W calculations for semiconductors and insulators Shishkin, M.; Kresse, G. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235102	journal	June 2007
Quasiparticle and optical properties of rutile and anatase TiO 2 Kang, Wei; Hybertsen, Mark S. Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.085203	journal	August 2010
Excitons in intrinsic and bilayer graphene Yang, Li Physical Review B, Vol. 83, Issue 8 https://doi.org/10.1103/PhysRevB.83.085405	journal	February 2011
Thermodynamic efficiency limit of excitonic solar cells Giebink, Noel C.; Wiederrecht, Gary P.; Wasielewski, Michael R. Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195326	journal	May 2011
Excitonic effects in the optical properties of a SiC sheet and nanotubes Hsueh, H. C.; Guo, G. Y.; Louie, Steven G. Physical Review B, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevB.84.085404	journal	August 2011
First-principles DFT + G W study of oxygen vacancies in rutile TiO 2 Malashevich, Andrei; Jain, Manish; Louie, Steven G. Physical Review B, Vol. 89, Issue 7 https://doi.org/10.1103/PhysRevB.89.075205	journal	February 2014
Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus Tran, Vy; Soklaski, Ryan; Liang, Yufeng Physical Review B, Vol. 89, Issue 23 https://doi.org/10.1103/PhysRevB.89.235319	journal	June 2014
Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization Sander, Tobias; Maggio, Emanuele; Kresse, Georg Physical Review B, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevB.92.045209	journal	July 2015
Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane Cudazzo, Pierluigi; Attaccalite, Claudio; Tokatly, Ilya V. Physical Review Letters, Vol. 104, Issue 22 https://doi.org/10.1103/PhysRevLett.104.226804	journal	June 2010
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials Yu, Liping; Zunger, Alex Physical Review Letters, Vol. 108, Issue 6 https://doi.org/10.1103/PhysRevLett.108.068701	journal	February 2012
Optical Spectrum of MoS 2 : Many-Body Effects and Diversity of Exciton States Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G. Physical Review Letters, Vol. 111, Issue 21 https://doi.org/10.1103/PhysRevLett.111.216805	journal	November 2013
Experimental Evidence for Dark Excitons in Monolayer WSe 2 Zhang, Xiao-Xiao; You, Yumeng; Zhao, Shu Yang Frank Physical Review Letters, Vol. 115, Issue 25 https://doi.org/10.1103/PhysRevLett.115.257403	journal	December 2015
Excitons in Boron Nitride Nanotubes: Dimensionality Effects Wirtz, Ludger; Marini, Andrea; Rubio, Angel Physical Review Letters, Vol. 96, Issue 12 https://doi.org/10.1103/PhysRevLett.96.126104	journal	March 2006
Quasiparticle Self-Consistent G W Theory van Schilfgaarde, M.; Kotani, Takao; Faleev, S. Physical Review Letters, Vol. 96, Issue 22 https://doi.org/10.1103/PhysRevLett.96.226402	journal	June 2006
Exchange and Correlation Effects in Electronic Excitations of Cu 2 O Bruneval, Fabien; Vast, Nathalie; Reining, Lucia Physical Review Letters, Vol. 97, Issue 26 https://doi.org/10.1103/PhysRevLett.97.267601	journal	December 2006
Dark excitons in transition metal dichalcogenides Malic, Ermin; Selig, Malte; Feierabend, Maja Physical Review Materials, Vol. 2, Issue 1 https://doi.org/10.1103/PhysRevMaterials.2.014002	journal	January 2018
Quasiparticle and excitonic effects in the optical response of KNbO 3 Schmidt, Falko; Riefer, Arthur; Schmidt, Wolf Gero Physical Review Materials, Vol. 3, Issue 5 https://doi.org/10.1103/PhysRevMaterials.3.054401	journal	May 2019
Tuned and screened range-separated hybrid density functional theory for describing electronic and optical properties of defective gallium nitride Lewis, D. Kirk; Ramasubramaniam, Ashwin; Sharifzadeh, Sahar Physical Review Materials, Vol. 4, Issue 6 https://doi.org/10.1103/PhysRevMaterials.4.063803	journal	June 2020
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Monotellurure de gallium, GaTe Julien-Pouzol, M.; Jaulmes, S.; Guittard, M. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 35, Issue 12 https://doi.org/10.1107/S0567740879010803	journal	December 1979
Reassessment of the Limiting Efficiency for Crystalline Silicon Solar Cells Richter, Armin; Hermle, Martin; Glunz, Stefan W. IEEE Journal of Photovoltaics, Vol. 3, Issue 4 https://doi.org/10.1109/JPHOTOV.2013.2270351	journal	October 2013
Photoemission and Bremsstrahlung Isochromat Spectroscopy Studies of TiO ₂ (Rutile) and SrTiO ₃ Tezuka, Yasuhisa; Shin, Shik; Ishii, Takehiko Journal of the Physical Society of Japan, Vol. 63, Issue 1 https://doi.org/10.1143/JPSJ.63.347	journal	January 1994
High-Efficiency Multijunction Solar Cells Dimroth, Frank; Kurtz, Sarah MRS Bulletin, Vol. 32, Issue 3, p. 230-235 https://doi.org/10.1557/mrs2007.27	journal	March 2007
sumo: Command-line tools for plotting and analysis of periodic ab initio calculations M. Ganose, Alex; J. Jackson, Adam; O. Scanlon, David Journal of Open Source Software, Vol. 3, Issue 28 https://doi.org/10.21105/joss.00717	journal	August 2018
The Crystal Structure of SiAs. Wadsten, Tommy; Burmester, S.; Cederberg, G. Acta Chemica Scandinavica, Vol. 19 https://doi.org/10.3891/acta.chem.scand.19-1232	journal	January 1965

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