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

27 Citations (Scopus)

Abstract

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
Volume12
Issue number33
DOIs
Publication statusPublished - 2021 Aug 26

Bibliographical note

Publisher Copyright:
© 2021 American Chemical Society.

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry

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