Theoretical study on the photogenerated carrier dynamics in direct Z-scheme heterojunction C 3 B / C 3 N

Le résumé fourni par la source

The electron structure and carrier dynamics of two-dimensional(2D) C 3 B / C 3 N van der Waals heterostructure photocatalysts have been investigated by combining density functional theory (DFT) with a b i n i t i o nonadiabatic molecular dynamics (NAMD) calculations. Direct Z-scheme heterojunction features are confirmed through the orbital symmetry analysis, work function characterization and energy band structure calculation , which imply potential applications in photolytic water splitting for hydrogen production . NAMD results show that the transfer rate of photoexcited electrons (from CBM@ C 3 N to CBM@ C 3 B ) and of holes (from VBM@ C 3 B to VBM@ C 3 N ) are slower than the rate of carrier recombination (electrons at CBM@ C 3 B and holes at VBM@ C 3 N ), thereby further supporting the direct Z-scheme photocatalytic features of the heterojunction. In addition, the nonadiabatic coupling (NAC) analysis reveals two key factors affecting carrier dynamics: band symmetry and phonon mode participation, which provide guidance for the theoretical understanding and design of photocatalysts . This study lays a theoretical foundation for the development of new photocatalysts from the perspective of NAMD.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.