Hybrid density functional study of band gap engineering of SrTiO3 photocatalyst via doping for water splitting

Hou, Y. S.; Ardo, S.; Wu, R. Q.

doi:10.1103/physrevmaterials.5.065801

Hybrid density functional study of band gap engineering of $SrTi O_{3}$ photocatalyst via doping for water splitting

Journal Article · Tue Jun 01 00:00:00 EDT 2021 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.5.065801· OSTI ID:1849668

^[1]; ^[2]; ^[2]

Sun Yat-Sen University, Guangzhou (China); Univ. of California, Irvine, CA (United States); OSTI
Univ. of California, Irvine, CA (United States)

Perovskite SrTiO₃ (STO) is an attractive photocatalyst for solar water splitting but suffers from a limited photoresponse in the visible spectral range due to its wide band gap. By means of hybrid density functional theory calculations, we systematically study engineering its band gap via doping 4$$\textit{d}$$ and 5$$\textit{d}$$ transition-metals $$\textit{M}$$ (M = Zr, Nb, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir, and Pt) and chalcogen elements $$\textit{Y}$$ ($$\textit{Y}$$ = S and Se).We find that transition-metal dopant M either has no effect on the STO band gap or introduces detrimental midgap states except for Pd and Pt that are able to reduce the STO band gap. In contrast, doping S and Se significantly reduces STO’s direct band gap, thus, leading to appreciable optical absorption transitions in the visible spectral range. In this work, our findings provide that Pd-, S-, and Se-doped STO are potential promising photocatalysts for water splitting under visible light irradiation thereby providing insightful theoretical guides for experiments to improve the photocatalytic activity of STO.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Irvine, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-05ER46237

OSTI ID:: 1849668

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 5; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (43)

Z‐Scheme Photocatalytic Systems for Solar Water Splitting Ng, Boon‐Junn; Putri, Lutfi Kurnianditia; Kong, Xin Ying Advanced Science, Vol. 7, Issue 7 https://doi.org/10.1002/advs.201903171	journal	February 2020
Preparation of S, C cation-codoped SrTiO3 and its photocatalytic activity under visible light Ohno, Teruhisa; Tsubota, Toshiki; Nakamura, Yousuke Applied Catalysis A: General, Vol. 288, Issue 1-2 https://doi.org/10.1016/j.apcata.2005.04.035	journal	July 2005
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
Band gap engineering of SrTiO 3 for water splitting under visible light irradiation Wang, Chengduo; Qiu, Hai; Inoue, Tadanobu International Journal of Hydrogen Energy, Vol. 39, Issue 24 https://doi.org/10.1016/j.ijhydene.2014.06.059	journal	August 2014
Electronic structure and visible light photocatalysis water splitting property of chromium-doped SrTiO3 Liu, J. W.; Chen, G.; Li, Z. H. Journal of Solid State Chemistry, Vol. 179, Issue 12 https://doi.org/10.1016/j.jssc.2006.08.014	journal	December 2006
Exploring the Role of La Codoping beyond Charge Compensation for Enhanced Hydrogen Evolution by Rh–SrTiO ₃ Modak, Brindaban; Ghosh, Swapan K. The Journal of Physical Chemistry B, Vol. 119, Issue 34 https://doi.org/10.1021/acs.jpcb.5b02906	journal	July 2015
Enhancement of Visible Light Photocatalytic Activity of SrTiO ₃ : A Hybrid Density Functional Study Modak, Brindaban; Ghosh, Swapan K. The Journal of Physical Chemistry C, Vol. 119, Issue 41 https://doi.org/10.1021/acs.jpcc.5b06667	journal	September 2015
Oxygen Vacancy Defect Migration in Titanate Perovskite Surfaces: Effect of the A-Site Cations Brown, Joshua J.; Ke, Zhuofeng; Geng, Wei The Journal of Physical Chemistry C, Vol. 122, Issue 26 https://doi.org/10.1021/acs.jpcc.8b03322	journal	May 2018
Band Engineering of SrTiO ₃ : Effect of Synthetic Technique and Site Occupancy of Doped Rhodium Shenoy, U. Sandhya; Bantawal, Harsha; Bhat, D. Krishna The Journal of Physical Chemistry C, Vol. 122, Issue 48 https://doi.org/10.1021/acs.jpcc.8b10083	journal	November 2018
Oxygen Vacancy Enhanced Photocatalytic Activity of Pervoskite SrTiO ₃ Tan, Huaqiao; Zhao, Zhao; Zhu, Wan-bin ACS Applied Materials & Interfaces, Vol. 6, Issue 21 https://doi.org/10.1021/am5051907	journal	October 2014
Core/Shell Structured La- and Rh-Codoped SrTiO ₃ as a Hydrogen Evolution Photocatalyst in Z-Scheme Overall Water Splitting under Visible Light Irradiation Wang, Qian; Hisatomi, Takashi; Ma, Su Su Khine Chemistry of Materials, Vol. 26, Issue 14 https://doi.org/10.1021/cm5011983	journal	July 2014
Semiconductor-based Photocatalytic Hydrogen Generation Chen, Xiaobo; Shen, Shaohua; Guo, Liejin Chemical Reviews, Vol. 110, Issue 11 https://doi.org/10.1021/cr1001645	journal	November 2010
Rh-Doped SrTiO ₃ Photocatalyst Electrode Showing Cathodic Photocurrent for Water Splitting under Visible-Light Irradiation Iwashina, Katsuya; Kudo, Akihiko Journal of the American Chemical Society, Vol. 133, Issue 34 https://doi.org/10.1021/ja2050315	journal	August 2011
Increasing the Band Gap of Iron Pyrite by Alloying with Oxygen Hu, Jun; Zhang, Yanning; Law, Matt Journal of the American Chemical Society, Vol. 134, Issue 32 https://doi.org/10.1021/ja3053464	journal	August 2012
Photocatalytic Activities of Noble Metal Ion Doped SrTiO ₃ under Visible Light Irradiation Konta, Ryoko; Ishii, Tatsuya; Kato, Hideki The Journal of Physical Chemistry B, Vol. 108, Issue 26 https://doi.org/10.1021/jp049556p	journal	July 2004
Theoretical Investigation of the Metal-Doped SrTiO ₃ Photocatalysts for Water Splitting Chen, Hsin-Chieh; Huang, Chao-Wei; Wu, Jeffrey C. S. The Journal of Physical Chemistry C, Vol. 116, Issue 14 https://doi.org/10.1021/jp300910e	journal	March 2012
Elucidation of Rh-Induced In-Gap States of Rh:SrTiO ₃ Visible-Light-Driven Photocatalyst by Soft X-ray Spectroscopy and First-Principles Calculations Kawasaki, Seiji; Akagi, Kazuto; Nakatsuji, Kan The Journal of Physical Chemistry C, Vol. 116, Issue 46 https://doi.org/10.1021/jp3082529	journal	November 2012
Time-Resolved Infrared Absorption Study of SrTiO ₃ Photocatalysts Codoped with Rhodium and Antimony Furuhashi, Koji; Jia, Qingxin; Kudo, Akihiko The Journal of Physical Chemistry C, Vol. 117, Issue 37 https://doi.org/10.1021/jp407040p	journal	September 2013
Improved Photoelectrochemical Water Splitting Performance of Cu ₂ O/SrTiO ₃ Heterojunction Photoelectrode Sharma, Dipika; Upadhyay, Sumant; Satsangi, Vibha R. The Journal of Physical Chemistry C, Vol. 118, Issue 44 https://doi.org/10.1021/jp507039n	journal	October 2014
Role of F in Improving the Photocatalytic Activity of Rh-Doped SrTiO ₃ Modak, Brindaban; Ghosh, Swapan K. The Journal of Physical Chemistry C, Vol. 119, Issue 13 https://doi.org/10.1021/jp512948s	journal	March 2015
Electrochemical Photolysis of Water at a Semiconductor Electrode Fujishima, Akira; Honda, Kenichi Nature, Vol. 238, Issue 5358, p. 37-38 https://doi.org/10.1038/238037a0	journal	July 1972
Room-temperature ferroelectricity in strained SrTiO₃ Haeni, J. H.; Irvin, P.; Chang, W. Nature, Vol. 430, Issue 7001, p. 758-761 https://doi.org/10.1038/nature02773	journal	August 2004
Scalable water splitting on particulate photocatalyst sheets with a solar-to-hydrogen energy conversion efficiency exceeding 1% Wang, Qian; Hisatomi, Takashi; Jia, Qingxin Nature Materials, Vol. 15, Issue 6 https://doi.org/10.1038/nmat4589	journal	March 2016
Heterogeneous photocatalyst materials for water splitting Kudo, Akihiko; Miseki, Yugo Chem. Soc. Rev., Vol. 38, Issue 1 https://doi.org/10.1039/B800489G	journal	January 2009
Inorganic nanostructures for photoelectrochemical and photocatalytic water splitting Osterloh, Frank E. Chem. Soc. Rev., Vol. 42, Issue 6 https://doi.org/10.1039/C2CS35266D	journal	January 2013
Origin of enhanced visible light driven water splitting by (Rh, Sb)-SrTiO ₃ Modak, Brindaban; Ghosh, Swapan K. Physical Chemistry Chemical Physics, Vol. 17, Issue 23 https://doi.org/10.1039/C5CP01374G	journal	January 2015
Recent developments in heterogeneous photocatalysts for solar-driven overall water splitting Wang, Zheng; Li, Can; Domen, Kazunari Chemical Society Reviews, Vol. 48, Issue 7 https://doi.org/10.1039/C8CS00542G	journal	January 2019
Revealing the role of the Rh valence state, La doping level and Ru cocatalyst in determining the H ₂ evolution efficiency in doped SrTiO ₃ photocatalysts Murthy, Dharmapura H. K.; Matsuzaki, Hiroyuki; Wang, Qian Sustainable Energy & Fuels, Vol. 3, Issue 1 https://doi.org/10.1039/C8SE00487K	journal	January 2019
Bulk electronic structure of SrTiO3: Experiment and theory van Benthem, K.; Elsässer, C.; French, R. H. Journal of Applied Physics, Vol. 90, Issue 12 https://doi.org/10.1063/1.1415766	journal	December 2001
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Dopant dependent band gap tailoring of hydrothermally prepared cubic SrTixM1−xO3 (M=Ru,Rh,Ir,Pt,Pd) nanoparticles as visible light photocatalysts Bae, Sang Won; Borse, Pramod H.; Lee, Jae Sung Applied Physics Letters, Vol. 92, Issue 10 https://doi.org/10.1063/1.2897300	journal	March 2008
Epitaxial Rh-doped SrTiO ₃ thin film photocathode for water splitting under visible light irradiation Kawasaki, S.; Nakatsuji, K.; Yoshinobu, J. Applied Physics Letters, Vol. 101, Issue 3 https://doi.org/10.1063/1.4738371	journal	July 2012
Oxygen-vacancy-related dielectric relaxations in SrTiO ₃ at high temperatures Wang, C. C.; Lei, C. M.; Wang, G. J. Journal of Applied Physics, Vol. 113, Issue 9 https://doi.org/10.1063/1.4794349	journal	March 2013
Research Update: Plentiful magnetic moments in oxygen deficient SrTiO ₃ Lopez-Bezanilla, Alejandro; Ganesh, P.; Littlewood, Peter B. APL Materials, Vol. 3, Issue 10 https://doi.org/10.1063/1.4932347	journal	October 2015
Optical Properties and Band Structure of SrTi O 3 and BaTi O 3 Cardona, Manuel Physical Review, Vol. 140, Issue 2A https://doi.org/10.1103/PhysRev.140.A651	journal	October 1965
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
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
Understanding the interactions between oxygen vacancies at SrTiO 3 (001) surfaces Zhuang, Houlong L.; Ganesh, P.; Cooper, Valentino R. Physical Review B, Vol. 90, Issue 6 https://doi.org/10.1103/PhysRevB.90.064106	journal	August 2014
Magnetism and metal-insulator transition in oxygen-deficient SrTiO 3 Lopez-Bezanilla, Alejandro; Ganesh, P.; Littlewood, Peter B. Physical Review B, Vol. 92, Issue 11 https://doi.org/10.1103/PhysRevB.92.115112	journal	September 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Oxygen Vacancy Clustering and Electron Localization in Oxygen-Deficient SrTiO 3 : LDA + U Study Cuong, Do Duc; Lee, Bora; Choi, Kyeong Mi Physical Review Letters, Vol. 98, Issue 11 https://doi.org/10.1103/PhysRevLett.98.115503	journal	March 2007
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014

Similar Records

Electronic coupling between a FeSe monolayer film and

{SrTiO}_{3}

substrate

Journal Article · Tue Apr 04 20:00:00 EDT 2017 · Physical Review B · OSTI ID:1544398

Layer-resolved band bending at the

n - SrTi O_{3} (001) / p - Ge (001)

interface

Journal Article · Sat Sep 01 00:00:00 EDT 2018 · Physical Review Materials · OSTI ID:1485314

X {Fe}_{4} {Ge}_{2} (X = Y, Lu)

and

{Mn}_{3} Pt

: Filling-enforced magnetic topological metals

Journal Article · Thu Mar 12 20:00:00 EDT 2020 · Physical Review B · OSTI ID:1767745

Related Subjects

36 MATERIALS SCIENCE
Materials Science

Hybrid density functional study of band gap engineering of SrTiO3 photocatalyst via doping for water splitting

Citation Formats

References (43)

Similar Records

Related Subjects

Hybrid density functional study of band gap engineering of $SrTi O_{3}$ photocatalyst via doping for water splitting