Abstract
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.
Published Version
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