Photogenerated carrier dynamics at the B4C3/g-C3N4 interface. Issue 40 (5th October 2022)

• Record Type: Journal Article
• Authors: Yue, Xianke; Liu, Hong-Yao; Zheng, Yujun; Yang, Huan
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 40(2022)
• Page Start: 24860
• Page End: 24865
• Publication Date: 2022-10-05
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp02175g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The interface dynamics of charge carriers is investigated by the NAMD simulations, which provides guidance for photocatalytic water splitting and optoelectrical applications. 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 B4 C3 /g-C3 N4 heterostructure. The simulations show that the charge transfer between B4 C3 /g-C3 N4 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 B4 C3 /g-C3 N4 heterostructure, which provides guidance for photocatalytic water splitting and optoelectrical applications.