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.

中文翻译：

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促进石墨烯薄膜化学气相沉积生长的理论计算

化学气相沉积（CVD）是大规模生产高质量石墨烯薄膜的一种很有前途的方法，并且在过去十年中取得了很大进展。目前，石墨烯的 CVD 生长正在推动实现进一步的进步，例如超洁净、超平坦和无缺陷材料，以及在大规模制备过程中控制层数、堆叠顺序和掺杂水平。通过 CVD 生产高质量石墨烯依赖于对生长机制的深入了解，其中理论计算在提供对高密度过程中发生的能量、时间和规模相关过程的宝贵见解方面起着至关重要的作用。温度增长。这里，我们专注于理论计算，并讨论了在过渡金属基板上实现高质量石墨烯薄膜可控生长所需克服的最新进展和挑战。此外，我们展示了一些具有新特性的最先进的石墨烯相关结构，有望实现石墨烯基材料的新应用。