Energy band gap modulation in Nd-doped BiFeO3/SrRuO3 heteroepitaxy for visible light photoelectrochemical activity

Kok Hong Tan, Yun Wen Chen, Chien Nguyen Van, Hongliang Wang, Jhih Wei Chen, Fang Sheng Lim, Khian Hooi Chew, Qian Zhan, Chung Lin Wu, Siang Piao Chai, Ying Hao Chu, Wei Sea Chang

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22 Citations (Scopus)


The ability of band offsets at multiferroic/metal and multiferroic/electrolyte interfaces in controlling charge transfer and thus altering the photoactivity performance has sparked significant attention in solar energy conversion applications. Here, we demonstrate that the band offsets of the two interfaces play the key role in determining charge transport direction in a downward self-polarized BFO film. Electrons tend to move to BFO/electrolyte interface for water reduction. Our experimental and first-principle calculations reveal that the presence of neodymium (Nd) dopants in BFO enhances the photoelectrochemical performance by reduction of the local electron-hole pair recombination sites and modulation of the band gap to improve the visible light absorption. This opens a promising route to the heterostructure design by modulating the band gap to promote efficient charge transfer.

Original languageEnglish
Pages (from-to)1655-1664
Number of pages10
JournalACS Applied Materials & Interfaces
Issue number1
Publication statusPublished - 9 Jan 2019


  • charge transfer
  • density functional theory (DFT)
  • heterojunction band offsets
  • Nd-doped BiFeO
  • photoelectrochemical (PEC)

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