Mechanism of substrate-induced anisotropic growth of monolayer WS2 by kinetic Monte Carlo simulations

TL;DR

This study investigates the substrate-induced anisotropic growth of monolayer WS2 using kinetic Monte Carlo simulations, revealing key factors like C/M ratio that influence growth directionality and polarization.

Contribution

It uncovers the fundamental mechanism behind substrate-induced anisotropic growth of WS2, emphasizing the role of C/M ratio and providing insights for controlled synthesis.

Findings

C/M ratio significantly affects growth anisotropy

Optimal C/M ratio of 2.0 yields isotropic or anisotropic growth

Simulation results align with experimental observations

Abstract

Controlled anisotropic growth of two-dimensional materials provides an approach for the synthesis of large single crystals and nanoribbons, which are promising for applications as low-dimensional semiconductors and in next-generation optoelectronic devices. In particular, the anisotropic growth of transition metal dichalcogenides induced by the substrate is of great interest due to its operability. To date, however, their substrate-induced anisotropic growth is typically driven by the optimization of experimental parameters without uncovering the fundamental mechanism. Here, the anisotropic growth of monolayer tungsten disulfide on an ST-X quartz substrate is achieved by chemical vapor deposition, and the mechanism of substrate-induced anisotropic growth is examined by kinetic Monte Carlo simulations. These results show that, besides the variation of substrate adsorption, the chalcogen to metal (C/M) ratio is a major contributor to the large growth anisotropy and the polarization of undergrowth and overgrowth; either perfect isotropy or high anisotropy can be expected when the C/M ratio equals 2.0 by properly controlling the linear relationship between gas flux and temperature.