Tuning the work function of graphene with the adsorbed organic molecules: first-principles calculations
Tuning the work function of graphene with the adsorbed organic molecules: first-principles calculations
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DOI：
10.1080/00268976.2016.1213437
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发表时间：
2016-07
影响因子：
1.7
通讯作者：
K. Nishidate;N. Yoshimoto;P. Chantngarm;H. Saito;M. Hasegawa
中科院分区：
文献类型：
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作者：
K. Nishidate;N. Yoshimoto;P. Chantngarm;H. Saito;M. Hasegawa
摘要采用基于货车（vdW）修正的密度泛函理论计算方法，研究了沉积并五苯（C22 H14，PEN）和全氟并五苯（C22 F14，PFP）的石墨烯（GR）的能量和功函数。两种分子均通过vdW相互作用以平板形式吸附在GR上，吸附高度为3.2 μ m，GR与吸附分子之间没有明显的电子交换。然而，我们发现在表面到界面区域中的电荷重新分布，这带来了真空能级移动，对于PEN，Δ =-0.06 eV，对于PFP，Δ = +0.10 eV，这表明GR的功函数可以通过有机分子的物理吸附来调节。
ABSTRACT We have investigated the energetics and work function (WF) of graphene (GR) with depositing pentacene (C22H14, PEN) and perfluorinated pentacene (C22F14, PFP) using the electronic structure calculations based on the density functional theory with van der Waals (vdW) corrections. Both molecules are adsorbed on GR in flat-laying form with the height of 3.2 Å through vdW interaction, and no explicit exchange of electrons was found between GR and adsorbed molecules. However, we found charge redistribution in the surface to interface region and this brings about the vacuum level shifts, Δ = −0.06 eV for PEN and Δ = +0.10 eV for PFP, demonstrating that the work function of GR can be tuned by the physisorption of organic molecules.