Abstract
Due to the presence of a built-in electric field, two-dimensional Janus materials can effectively reduce photogenerated carrier recombination while promoting carrier separation. In this work, the viability of Janus NbOBrI monolayer as a high-efficiency photocatalyst for water splitting was examined using first-principles calculations. The results demonstrate that the Janus NbOBrI monolayer exhibits appropriate band-edge potentials, significant visible light absorptions, high carrier separation efficiency and high enough carrier mobility along the Peierls distortion direction. Moreover, we have determined the variations in the Gibbs free energy for the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) at various pHs, and found that the OER can occur spontaneously in the light environment. Applying -1.5 % uniaxial strain in the a(b) direction of the NbOBrI monolayer helps to increase the reduction potential and provide sufficient power for the HER, resulting in a solar-to-hydrogen (STH) efficiency of 8.9 % (9.3 %).
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