Thickness Dependent Ultrafast Charge Transfer in BP/MoS2 Heterostructure

• DOI: 10.1002/adfm.202206952
• Publication Date: 2022-09-01T02:58:07Z
• Authors: Yanyu Yin; Xingju Zhao; Xiaoyan Ren; Kun Liu; Jin Zhao; Lili Zhang; Shunfang Li
• Keywords: Charge carrier

Abstract Constructing high‐performance‐2D heterostructures and deciphering the underlying microscopic mechanism of carrier dynamics are crucial in optoelectronic photovoltaic applications. Here, taking black phosphorus (BP)/MoS 2 heterostructure with type‐II band alignment as a prototypical example, ab initio nonadiabatic molecular simulations demonstrate that interlayer thickness dependent. Specifically, electron transfer from monolayer (1L)‐BP to MoS occurs quickly within 54 fs. In contrast, hole can only be observed 1 ps BP's layer number N ≥ 2, triggered by excitation low‐frequency acoustic phonon shear breathing modes 100 cm –1 enhances coupling. Particularly, time exhibits respectively linear exponential dependence on BP component. The present findings shed new light improving process ultrafast 2D for photoconversion.