Photogenerated carrier dynamics at the B4C3/g-C3N4 interface

Abstract

Developing van der Waals (vdW) heterostructures is an excellent approach for optimizing exceptional optoelectronic and photocatalytic properties of materials; therefore, researching the interface dynamics of charge carriers at the two-dimensional vdW heterojunction is of great significance. In this work, we perform time-dependent ab initio non-adiabatic molecular dynamics simulations to study the dynamics of charge transfer at the B₄C₃/g-C₃N₄ heterostructure. The simulations show that the charge transfer between B₄C₃/g-C₃N₄ layers is mainly caused by the non-adiabatic mechanism. The non-adiabatic mechanism leads to a higher charge-transfer efficiency and slows down the process of interlayer electron–hole recombination, thereby promoting the separation of photogenerated electron–hole pairs. Our investigation provides essential insights into understanding the dynamics of charge transfer for the B₄C₃/g-C₃N₄ heterostructure, which provides guidance for photocatalytic water splitting and optoelectrical applications.