Atomic-Layer Controlled Interfacial Band Engineering at Two-Dimensional Layered PtSe2/Si Heterojunctions for Efficient Photoelectrochemical Hydrogen Production

Cheng Chu Chung, Han Yeh, Po Hsien Wu, Cheng Chieh Lin, Chia Shuo Li, Tien Tien Yeh, Yi Chou, Chuan Yu Wei, Cheng Yen Wen, Yi-Chia Chou, Chih-Wei Luo, Chih I. Wu, Ming Yang Li, Lain Jong Li, Wen-Hao Chang, Chun Wei Chen

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Platinum diselenide (PtSe2) is a group-10 two-dimensional (2D) transition metal dichalcogenide that exhibits the most prominent atomic-layer-dependent electronic behavior of "semiconductor-to-semimetal"transition when going from monolayer to bulk form. This work demonstrates an efficient photoelectrochemical (PEC) conversion for direct solar-to-hydrogen (H2) production based on 2D layered PtSe2/Si heterojunction photocathodes. By systematically controlling the number of atomic layers of wafer-scale 2D PtSe2 films through chemical vapor deposition (CVD), the interfacial band alignments at the 2D layered PtSe2/Si heterojunctions can be appropriately engineered. The 2D PtSe2/p-Si heterojunction photocathode consisting of a PtSe2 thin film with a thickness of 2.2 nm (or 3 atomic layers) exhibits the optimized band alignment and delivers the best PEC performance for hydrogen production with a photocurrent density of -32.4 mA cm-2 at 0 V and an onset potential of 1 mA cm-2 at 0.29 V versus a reversible hydrogen electrode (RHE) after post-treatment. The wafer-scale atomic-layer controlled band engineering of 2D PtSe2 thin-film catalysts integrated with the Si light absorber provides an effective way in the renewable energy application for direct solar-to-hydrogen production.

Original languageEnglish
Pages (from-to)4627–4635
Number of pages9
JournalACS Nano
Issue number3
StatePublished - Mar 2021


  • atomic layered catalyst
  • atomic-layer-dependent electronic behavior
  • photoelectrochemical cell
  • PtSe/ p-Si heterojunction
  • solar-to-hydrogen conversion


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