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Determining charge state of graphene vacancy by noncontact atomic force microscopy and first-principles calculations

机译：通过非接触原子力显微镜和第一性原理计算确定石墨烯空位的电荷状态

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Graphene vacancies are engineered for novel functionalities, however, the charge state of these defects, the key parameter that is vital to charge transfer during chemical reactions and carrier scattering, is generally unknown. Here, we carried out atomic resolution imaging of graphene vacancy defects created by Ar plasma using noncontact atomic force microscopy, and made the first determination of their charge state by local contact potential difference measurements. Combined with density functional theory calculations, we show that graphene vacancies are typically positively charged, with size-dependent charge states that are not necessarily integer-valued. These findings provide new insights into carrier scattering by vacancy defects in graphene, as well as its functionalization for chemical sensing and catalysis, and underline the tunability of these functions by controlling the size of vacancy defect.
机译：石墨烯空位是为新颖的功能而设计的，但是，这些缺陷的电荷状态（对于化学反应和载流子散射过程中的电荷转移至关重要的关键参数）通常是未知的。在这里，我们使用非接触原子力显微镜对由Ar等离子体产生的石墨烯空位缺陷进行了原子分辨率成像，并通过局部接触电势差测量首次确定了它们的电荷状态。结合密度泛函理论计算，我们显示出石墨烯空位通常带正电，尺寸相关的电荷状态不一定是整数值。这些发现为石墨烯中空位缺陷引起的载流子散射及其化学感应和催化功能化提供了新的见解，并通过控制空位缺陷的大小强调了这些功能的可调性。

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