Computational study reveals the exceptional photocatalytic water splitting performance of two-dimensional Janus Kagome lattice Nb3TeCl7

Abstract

Photocatalytic water splitting is crucial for alleviating the energy crisis, and two-dimensional materials offer considerable advantages in this application. In this study, we systematically investigate the stability and photocatalytic performance of Janus Kagome Nb₃TeCl₇ based on first-principles calculations. Our results reveal that Nb₃TeCl₇ exhibits excellent mechanical, dynamic, and thermal stability, with a remarkable thermal stability up to 1500 K. As a narrow-bandgap semiconductor (1.72 eV), Nb₃TeCl₇ delivers appropriate band edges that align well with the potentials for H⁺/H₂ and O₂/H₂O, along with the electron and hole mobilities of 467.30 and 32.77 cm²/Vs, respectively. Additionally, it demonstrates strong light absorption of ∼10⁵ cm⁻¹, covering nearly the entire visible and ultraviolet regions of the solar spectrum. The solar-to-hydrogen efficiency reaches an impressive 18 %, surpassing most other 2D photocatalytic water splitting candidates. These findings suggest that single-layer Nb₃TeCl₇ is a promising material for efficient photocatalytic hydrogen production.