Rational Design of Two-Dimensional Binary Polymers from Heterotriangulenes for Photocatalytic Water Splitting

Zhenpei Zhou, Maximilian A. Springer, Weixiang Geng, Xinyue Zhu, Tianchun Li, Manman Li, Yu Jing, Thomas Heine

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


On the basis of first-principles calculations, we report the design of three two-dimensional (2D) binary honeycomb-kagome polymers composed of B- and N-centered heterotriangulenes with a periodically alternate arrangement as in hexagonal boron nitride. The 2D binary polymers with donor-acceptor characteristics are semiconductors with a direct band gap of 1.98-2.28 eV. The enhanced in-plane electron conjugation contributes to high charge carrier mobilities for both electrons and holes, about 6.70 and 0.24 × 103 cm2 V-1 s-1, respectively, for the 2D binary polymer with carbonyl bridges (2D CTPAB). With appropriate band edge alignment to match the water redox potentials and pronounced light adsorption for the ultraviolet and visible range of spectra, 2D CTPAB is predicted to be an effective photocatalyst/photoelectrocatalyst to promote overall water splitting.

Original languageEnglish
Pages (from-to)8134-8140
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number33
Publication statusPublished - 2021 Aug 26

Bibliographical note

Funding Information:
The work obtained financial support in China from the National Natural Science Foundation of China (No. 21903046) and the NSF of Jiangsu Province of China (No. BK20190744). The computational resources utilized in this research were provided by Shanghai Supercomputer Center. CRC 1415 and ZIH Dresden are thanked for their continuous infrastructural support. This work is dedicated to the 100th anniversary of Chemistry at Nankai University.

Publisher Copyright:
© 2021 American Chemical Society.

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry


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