Single-layer GaInTe3: Water-splitting photocatalyst low exciton binding and ultrahigh solar conversion efficiency

Herein, we analyze the water decomposition possibility of single-layer (SL) GaInTe₃ under the −2% to +2 % biaxial strain via first-principles stimulations. Our results find that SL GaInTe₃ exhibits effective separation of photogenerated electrons and holes, which is strongly affirmed by the electronic property and the quite loose exciton binding. Furthermore, SL GaInTe₃ has a suitable band edge and excellent visible-light capture ability, making it an ideal candidate for solar-assisted water decomposition. In addition, SL GaInTe₃ shows a solar-to-hydrogen (STH) conversion of more than 33.0 %, further emphasizing its potential as a highly efficient photocatalyst. In conclusion, SL GaInTe₃ has been supported by conclusive evidence as a photocatalytic material with excellent performance, providing new support and encouragement for the development of hydrogen production technology. Moreover, the effective thickness of 2D materials is defined as the largest spreading height of the electron cloud in covalent bonds perpendicular to the 2D atomic plane.