Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

Widjaja, Hantarto; Jiang, Zhong Tao; Altarawneh, Mohammednoor; Yin, Chun Yang; Goh, Bee Min; Mondinos, Nicholas; Amri, Amun; Dlugogorski, Bogdan Z.

doi:10.1016/j.apsusc.2015.12.061

Cited by 12 publications

(4 citation statements)

References 28 publications

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“…), gas molecules (CO 2 , 28 N 2 , 29 H 2 , 30 H 2 S, 31 etc. ), halogens 32 – 34 and organic molecules (methane, 35 dibenzothiophene, 36 methanol, 37 etc. ) where much of the work was theoretically investigated using quantum mechanical calculations based on density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

Catechol adsorption on graphene nanoplatelets: isotherm, flat to vertical phase transition and desorption kinetics

Chen

Tanner

et al. 2017

Chem. Sci.

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Section: Introductionmentioning

confidence: 99%

Catechol adsorption on graphene nanoplatelets: isotherm, flat to vertical phase transition and desorption kinetics

Chen

Tanner

et al. 2017

Chem. Sci.

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“…Among various kinds of two dimensional (2D) materials, single-layer graphene (SLG) has drawn enormous interest. Because of its atomic thickness and the unique conical band structures, the electronic and mechanical properties of SLG have been widely investigated for flexible devices and transparent electrodes in solar cell applications. , Optically, free standing SLG is perceived as nearly transparent because it only absorbs 2.3% of the incident light, independent of wavelength . This number goes down to 1.4% if SLG is transferred on a fused quartz (SiO 2 ) substrate because of optical impedance mismatch .…”

Section: Introductionmentioning

confidence: 99%

Color Contrast of Single-Layer Graphene under White Light Illumination Induced by Broadband Photon Management

Song

et al. 2019

ACS Appl. Mater. Interfaces

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Visualizing and manipulating the optical contrast of single-layer graphene (SLG) and other 2D materials has continuously been an interesting topic to understand fundamental light−matter interaction down to atomic thickness. Because the optical properties of SLG can be tuned by gating, demonstrating and manipulating the color contrast of SLG also has significant potential applications in ultrathin flexible color display. However, previous demonstrations of optical contrast of SLG are mostly limited to reflection intensity contrast under monochromatic illumination using the interference effect. The reported spectral contrast in SLG has mostly been narrow-band or at resonant wavelengths, and it required precise thickness control and/or nanolithography that are hardly scalable to large enough area for display applications. In this paper, we demonstrate novel color contrast optical visibility of SLG under white light using broadband photon management induced by nanoneedle-structured SnO x (x ≤ 1) transparent conductive oxides (TCOs), which is scalable to large-area color display. The low-temperature fabricated, self-assembled, nanoneedle-structured SnO x (x ≤ 1) thin films help to significantly increase the broadband optical absorption in SLG by enhancing the electromagnetic field and increasing the scattering efficiency at the SnO x /SLG interface. With nanoneedle-structured SnO x , the optical absorption in SLG on a fused quartz (SiO 2 ) substrate is drastically increased from ∼1.4 to >10% at λ = 560−990 nm (from yellow to near infrared spectral regimes), leading to a clear color contrast to the surrounding region without SLG. The self-assembly approach, rather than sophisticated and costly nanolithography, allows scalable fabrication of large area 2D photonic devices with a broadband and highly efficient photon management effect. Therefore, this approach can be further extended to color-tunable TCO/dielectric/SLG 2D photonic devices by adjusting the free carrier concentrations/Fermi levels in the TCO and SLG layers via gatinga stepping stone toward ultrathin flexible color display technologies utilizing 2D materials and nanostructured thin films.

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“…Li等 [20] 使用密度泛函理论分别计算了O原子在单个-O, -OH, -H和-F吸附的G涂层上的扩散和穿透, 结果表明, 这些吸附介质打破了石墨烯的电子结构, 增强了吸附位置的电子云, 提高了O原子垂直穿透G的能垒, 从而增加了O原子通过石墨烯的阻碍; 但同时O原子在水平方向上的扩散迁移率也有所提高, 这有利于O原子对金属基底的腐蚀. Yao等 [25] 它们都是最稳定氟化石墨烯结构 [26] , 其宽带隙为 3 eV左右 [21,27−29] , 而且CF的C原子都是sp 3…”

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First-principles calculations of O-atom diffusion on fluorinated graphene

Yang¹,

Chen²,

Gu³

et al. 2023

Acta Phys. Sin.

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Fluorination of graphene is one of the most effective methods to improve the corrosion protection of graphene coatings. In this paper, the diffusion and penetration behaviors of O atoms on fully fluorinated graphene (CF) and partially fluorinated graphene (C4F) were investigated using the NEB transition state search method. The effects of F atoms on the corrosion resistance of fluorinated graphene films were analyzed either. The results show that the adsorption of F atoms can effectively inhibit the diffusion of O atoms on graphene. On C4F, the F atoms are distributed in a para-top position, which greatly increases the surface diffusion energy barrier of O atoms. Moreover, it is difficult for the adsorbed O atoms to diffuse to different sp2 C rings through the obstruction of F atoms. The energy barrier of the horizontal diffusion of O atoms even reaches 2.69 eV in CF. And with the increase of F atoms, the stable structure of graphene is gradually destroyed, the barrier ability of C-atom layer for penetration behaviors of O atoms is greatly reduced. Furthermore, the interfacial adhesion work of pure graphene, CF and C4F films with Cu(111) surfaces were calculated, as well as the electronic structures of the composite interface using first-principles calculations. The interfacial adhesion work of the Cu/G, Cu/C4F and Cu/CF interfaces are 2.626J/m2、3.529J/m2and 3.559J/m2, respectively. The calculations show that the bonding of C4F and C4F with Cu substrate are more strong than pure graphene with Cu substrate, and the interfacial adhesion work increase with increasing of F atom adsorption concentration. The calculation of the density of states also conform stronger interaction between Cu and C atoms of the Cu/C4F interface than that of the Cu/CF interface. Bader charge analysis show increased charge transfer at both the Cu/C4F and Cu/CF interfaces comparing with the Cu/G interface, and Cu/C4F interface has more charge transfer, in which Cu-C bonds are formed.

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Double-sided F and Cl adsorptions on graphene at various atomic ratios: Geometric, orientation and electronic structure aspects

Cited by 12 publications

References 28 publications

Catechol adsorption on graphene nanoplatelets: isotherm, flat to vertical phase transition and desorption kinetics

Catechol adsorption on graphene nanoplatelets: isotherm, flat to vertical phase transition and desorption kinetics

Color Contrast of Single-Layer Graphene under White Light Illumination Induced by Broadband Photon Management

First-principles calculations of O-atom diffusion on fluorinated graphene

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