Computational studies and biosensory applications of graphene-based nanomaterials: a state-of-the-art review

Abstract

Graphene, graphene oxide (GO) and graphene quantum dots (GQDs) are expected to play a vital role in the diagnosis of severe ailments. Computer-based simulation approaches are helpful for understanding theoretical tools prior to experimental investigation. These theoretical tools still have a high computational requirement. Thus, more efficient algorithms are required to perform studies on even larger systems. The present review highlights the recent advancement in structural confinement using computer simulation approaches along with biosensory applications of graphene-based materials. The computer simulation approaches help to identify the interaction between interacting molecules and sensing elements like graphene sheets. The simulation approach reduces the wet-lab experiment time and helps to predict the interaction and interacting environment. The experimental investigation can be tuned at a molecular level easily to predict small changes in structural configuration. Here, the molecular simulation study could be useful as an alternative to actual wet experimental approaches. The sensing ability of graphene-based materials is a result of interactions like hydrogen bonding, base–base interaction, and base-to-pi interaction to name a few. These interactions help in designing and engineering a substrate for sensing of various biomolecules.

The Roadmap of Graphene-Based Sensors: Electrochemical Methods for Bioanalytical Applications

“…The 1,3,5-interconnected benzene molecules that form heterocyclic GR configuration were examined using DFT. The EC interactions of GR could point to future modifications in structural configuration [ 59 ]. The charged molecules and the interacting carbon surface produce an electron transfer connection, which is reflected in alterations in structural configuration.…”

Sensing and sensitivity: Computational chemistry of graphene‐based sensors

“…From a computational chemistry point of view, sensors based on GBMs are rather challenging as their structures feature periodic backbone combined with local physical/chemical modifications (defects, doped sited, functional groups, and adsorbed molecules) of different densities and concentrations. 46,47,55,56 Extensive models involving the two-dimensional periodicity of GBMs often rely on relatively inexpensive methods, such as the local-density approximation (LDA) and the generalized gradient approximation (GGA) density functional theory (DFT), which are not always sufficiently accurate for molecular systems. Although more sophisticated methods-global, double and range-separated hybrid functionals, [57][58][59][60][61] meta density 62 functionals, periodic second-order perturbation theory (MP2), 63,64 the random phase approximation (RPA), 65,66 and the GW approach 67,68 -are available for periodic systems, to date the majority of studies on the periodic models of graphene-based sensors employed the GGA/LDA approaches due to their substantially more favorable computational scaling.…”

“…Although electrochemical graphene‐based sensors are no exception when it comes to the likely benefits from theoretical insights, the state‐of‐the‐art in simulating these complex devices has yet to reach its full potential. From a computational chemistry point of view, sensors based on GBMs are rather challenging as their structures feature periodic backbone combined with local physical/chemical modifications (defects, doped sited, functional groups, and adsorbed molecules) of different densities and concentrations 46,47,55,56 . Extensive models involving the two‐dimensional periodicity of GBMs often rely on relatively inexpensive methods, such as the local‐density approximation (LDA) and the generalized gradient approximation (GGA) density functional theory (DFT), which are not always sufficiently accurate for molecular systems.…”

Adsorption, Gas-Sensing, and Optical Properties of Molecules on a Diazine Monolayer: A First-Principles Study

“…Previous studies had shown that pure graphene is not suitable as a gas sensor due to the lack of a band gap, but that modification with doping and defects can improve observably the gas-sensing performance of graphene. ,,,− Recently, the excellent structural, electronic, mechanical, and thermodynamic properties of graphyne (i.e., nanoporous graphene), and graphene analogs including intrinsic uniformly distributed pores, thereby producing membranes with a large surface area, have made it an appealing candidate for use in gas sensors and gas separation. − For example, Shaban et al designed a 2D nanoporous graphene oxide (NGO) using the modified Hummer method and the spray pyrolysis technique, and found that NGO shows high selectivity and rapid response to sense CO 2 , H 2 , and C 2 H 2 gases. Recently, Barone and Moses used molecular units (benzene, single heteroatom heterocycles, borazine, 1,3-diazine, and 1,3,5-triazine) as building blocks to design a variety of nanoporous graphene-like monolayers, and further investigated their structural properties and stabilities using density functional theory (DFT) methods.…”