ZnGeSe monolayer: water-splitting photocatalyst with ultrahigh solar conversion efficiency.

Hydrogen production through solar water-splitting offers a clean and renewable solution to tackle the ongoing issues of energy scarcity and environmental pollution. Here, the solar water-splitting performance of the ZnGeSe monolayer was explored first-principles calculations. Our calculated results reveal that the ZnGeSe monolayer embodies stable configurations and semiconducting properties with direct bandgaps ranging from 1.

Comparative study of Janus BXY (X, Y = S, Se, Te) and F-BNBN-H monolayers for water splitting: revealing the positive and negative roles of the intrinsic dipole.

It is widely recognized that the intrinsic dipole in two-dimensional (2D) photocatalysts promotes hydrogen production during water splitting. Herein, we wonder whether the intrinsic dipole plays a negative role in water splitting. In this work, we make a comparative study of the structural, electronic, and photocatalytic properties of Janus BXY (X, Y = S, Se, Te) and F-BNBN-H monolayers using first principles.