Theoretical calculation boosting the chemical vapor deposition growth of graphene film

Ting Cheng,Feng Ding,Zhongfan Liu,Luzhao Sun,Zhirong Liu

doi:10.1063/5.0051847

Abstract

Chemical vapor deposition (CVD) is a promising method for the mass production of high-quality graphene films, and great progress has been made over the last decade. Currently, the CVD growth of graphene is being pushed to achieve further advancements, such as super-clean, ultra-flat, and defect-free materials, as well as controlling the layer, stacking order, and doping level during large-scale preparation. The production of high-quality graphene by CVD relies on an in-depth knowledge of the growth mechanisms, in which theoretical calculations play a crucial role in providing valuable insights into the energy-, time-, and scale-dependent processes occurring during high-temperature growth. Here, we focus on the theoretical calculations and discuss the recent progress and challenges that need to be overcome to achieve controllable growth of high-quality graphene films on transition-metal substrates. Furthermore, we present some state-of-the-art graphene-related structures with novel properties, which are expected to enable new applications of graphene-based materials.

Highlights

Graphene, which is composed of sp2-bonded carbon atoms, continues to attract widespread interest from academia and industry and has triggered the development of the entire field of twodimensional materials
During the high-temperature Chemical vapor deposition (CVD) growth of graphene, carbon precursors and intermediate carbon species in the gas phase are involved in complex side reactions that can lead to the formation of amorphous carbon on the graphene surface, which strongly degrade the intrinsic properties of graphene [Fig. 3(a)]
Multiscale theoretical calculations have proved valuable as an effective way to understand the growth mechanism of graphene at the atomic scale to the macroscale, which have greatly contributed to the recent advancements in the CVD growth of graphene films

Summary

Introduction

Graphene, which is composed of sp2-bonded carbon atoms, continues to attract widespread interest from academia and industry and has triggered the development of the entire field of twodimensional materials.

Results

Conclusion