Enhancing Charge Separation and Photocatalytic Activity of Cubic SrTiO3 with Perovskite-Type Materials MTaO3 (M=Na, K) for Environmental Remediation: A First-Principles Study

Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert, Penny Poomani Govender

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)

Abstract

Due to increasingly global environmental and energy crises, visible light semiconductor photocatalyst with a tunable bandgap and optical properties have received attention. This study aid in the design of bifunctional MTaO3/SrTiO3(010) (M=Na, K) heterostructure photocatalyst material for environmental remediation. In this study, the stability, electronic and optical properties of coupled MTaO3 and SrTiO3 are systematically studied using the hybrid HSE06 method. The MTaO3/SrTiO3(010) heterostructure show high photocatalytic activity under visible light irradiation with good stability and reduced bandgap compared to the bulk SrTiO3. The heterostructures formed a type-II band alignment to accelerates the interfacial charge transfer process and the photocatalytic activity. By comparing the relative ratio of effective mass, we could conclude that MTaO3/SrTiO3(010) heterostructure has not only superior mobility of charge carriers but also higher separation of photoinduced electrons and holes. The band alignment results showed that the MTaO3/SrTiO3(010) heterostructure are highly efficient for pollutants degradation and energy conversion. Significantly, the origin of the enhanced photocatalytic activity is observed from the O 2p state of SrTiO3 to the Ta 5d state of MTaO3. In summary, this study shows a key role of SrTiO3 as an electron donor to enhance the optical properties and stability of MTaO3/SrTiO3(010) heterostructure.

Original languageEnglish
Pages (from-to)6304-6316
Number of pages13
JournalChemistrySelect
Volume2
Issue number22
DOIs
Publication statusPublished - 31 Jul 2017

Keywords

  • energy conversion
  • first-principles study
  • perovskite-type materials
  • photocatalysis; pollutants

ASJC Scopus subject areas

  • General Chemistry

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