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Insertion of the Liquid Crystal 5CB into Monovacancy Graphene.

ABSTRACT: Interfacial interactions between liquid crystal (LC) and two-dimensional (2D) materials provide a platform to facilitate novel optical and electronic material properties. These interactions are uniquely sensitive to the local energy landscape of the atomically thick 2D surface, which can be strongly influenced by defects that are introduced, either by design or as a byproduct of fabrication processes. Herein, we present density functional theory (DFT) calculations of the LC mesogen 4-cyan-4'-pentylbiphenyl (5CB) on graphene in the presence of a monovacancy (MV-G). We find that the monovacancy strengthens the binding of 5CB in the planar alignment and that the structure is lower in energy than the corresponding homeotropic structure. However, if the molecule is able to approach the monovacancy homeotropically, 5CB undergoes a chemical reaction, releasing 4.5 eV in the process. This reaction follows a step-by-step process gradually adding bonds, inserting the 5CB cyano group into MV-G. We conclude that this irreversible insertion reaction is likely spontaneous, potentially providing a new avenue for controlling both LC behavior and graphene properties.

SUBMITTER: Brown PA

PROVIDER: S-EPMC8911687 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature

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Insertion of the Liquid Crystal 5CB into Monovacancy Graphene.

Brown Paul A PA Kołacz Jakub J Fischer Sean A SA Spillmann Christopher M CM Gunlycke Daniel D

Molecules (Basel, Switzerland) 20220303 5

Interfacial interactions between liquid crystal (LC) and two-dimensional (2D) materials provide a platform to facilitate novel optical and electronic material properties. These interactions are uniquely sensitive to the local energy landscape of the atomically thick 2D surface, which can be strongly influenced by defects that are introduced, either by design or as a byproduct of fabrication processes. Herein, we present density functional theory (DFT) calculations of the LC mesogen 4-cyan-4'-pen ...[more]

PMID: 35268764

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Project description:In recent decades, advances in biophotonics research have led to the development of numerous novel applications, particularly in the realm of diagnostic tools. Among these, one-dimensional photonic crystal biosensors have emerged as frequently utilized instruments for disease diagnosis and sensing. A significant body of research has focused on enhancing the efficiency of these biosensors. Recently, integration of Graphene and liquid crystal into a hybrid structure has been identified as a promising approach for the advancement of optical devices. This study presents a novel one-dimensional photonic crystal biosensor designed using the Kretschmann configuration, which incorporates Graphene nanolayers and a liquid crystal layer. The transfer matrix method was employed to calculate the projected band structure of the designed biosensor for different chemical potentials of the Graphene nanolayers. Additionally, the dispersion properties of the surface waves can be tuned by adjusting the liquid crystal director angle. By manipulating the adjustable parameters of the Graphene nanolayer and liquid crystal, modifications to the reflection spectrum can be achieved, facilitating an analysis of angular sensitivity and figure of merit. The results indicate that these parameters significantly influence sensitivity and figure of merit of the biosensor. Notably, increases in the chemical potential of the Graphene nanolayers, along with adjustments to the liquid crystal director angle, substantially enhance the performance of the biosensor. Our study achieved a maximum sensitivity of [Formula: see text] at a graphene chemical potential of [Formula: see text] and a liquid crystal orientation angle of [Formula: see text]. Additionally, a maximum figure of merit of [Formula: see text] was obtained at a chemical potential of [Formula: see text] and an orientation angle of [Formula: see text]. The proposed sensor is deemed suitable for practical applications due to its straightforward fabrication process and capability to operate at room temperature. Moreover, the properties of both the Graphene nanolayers and the liquid crystal layer in the biosensor can be readily adjusted, further contributing to its versatility and efficacy.

Dataset Information

Insertion of the Liquid Crystal 5CB into Monovacancy Graphene.

Publications

Insertion of the Liquid Crystal 5CB into Monovacancy Graphene.

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