论文标题
调整从石墨烯到荧光型的氢吸附和电子特性
Tuning Hydrogen Adsorption and Electronic Properties from Graphene to Fluorographone
论文作者
论文摘要
已经提出了氢和氟的石墨烯功能化作为调节其反应性和电子特性的途径。但是,到目前为止,提出的系统呈现降解和有限的氢吸附能力。在这项研究中,基于密度功能理论(DFT)和反应性分子动力学结合了第一原理计算,我们分析了氟化和氢化单层石墨烯中氢吸附和电子性能的调整。我们的结果表明,氟吸附可促进更强大的碳$-$氢键。通过更改氟和氢的浓度,可以定制电荷密度传递以及带隙和旋转分解等电子性能,从而提高其对电子和自旋设备的潜在适用性。尽管氟不影响总H掺入,但$ \ textIt {ab intio} $分子动力学结果表明,3%氟化石墨烯会增加氢锚定,表明氢化和氟化石墨源在氢储存和相关应用中的潜力。
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In this study, combining first-principles calculations based on density functional theory (DFT) and reactive molecular dynamics, we analyze the tuning of hydrogen adsorption and electronic properties in fluorinated and hydrogenated monolayer graphenes. Our results indicate that fluorine adsorption promotes stronger carbon$-$hydrogen bonds. By changing the concentration of fluorine and hydrogen, charge density transfer and electronic properties such as the band gap and spin-splitting can be tailored, increasing their potential applicability for electronic and spintronic devices. Despite fluorine not affecting the total H incorporation, the $\textit{ab initio}$ molecular dynamics results suggest that 3% fluorinated graphene increases hydrogen anchoring, indicating the hydrogenated and fluorinated graphenes potential for hydrogen storage and related applications.