Photothermal effects induced by surface plasmon resonance at graphene/gold nanointerfaces: A multiscale modeling study

Pang, Jiu; Tao, Lu‐Qi; Lü, Xiaoling; Yang, Qun; Vivek, P.; Wang, Zeping; Ingebrandt, Sven; Chen, Xianping

doi:10.1016/j.bios.2018.11.007

Cited by 19 publications

(6 citation statements)

References 66 publications

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“…54 The sensitivity and selectivity of some nanostructures such as graphene/gold nanointerfaces, C 3 N, and hexagonal YN have been also addressed in some works. [55][56][57] In this work, we performed a DFT study to investigate the effects of the adsorption of gas molecules on the electronic properties of Pd-decorated stanene monolayers. The charge density differences, electronic band structures and projected density of states were analyzed in detail.…”

Section: Introductionmentioning

confidence: 99%

Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study

Abbasi

2019

RSC Adv.

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Section: Introductionmentioning

confidence: 99%

Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study

Abbasi

2019

RSC Adv.

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“…With increasing demands in detecting a variety of gaseous species, such as toxic pollutants or organic vapors, the development of gas sensors with high selectivity and sensitivity has attracted great attention. − Among many types of sensing materials, two-dimensional (2D) materials are regarded promising due to their high surface to volume ratio, outstanding surface tunability, and efficient operation at room temperature. − Two-dimensional materials such as graphene, transition metal dichalcogenides (TMDs), , and phosphorene − have been used for sensor channels to detect toxic gases and organic compounds, based on a charge-transfer sensing mechanism. However, despite their advantages, the sensitivity, selectivity, and recovery time of 2D materials need improvement.…”

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confidence: 99%

Enhanced Selectivity of MXene Gas Sensors through Metal Ion Intercalation: In Situ X-ray Diffraction Study

et al. 2019

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Gas molecules are known to interact with two-dimensional (2D) materials through surface adsorption where the adsorption-induced charge transfer governs the chemiresistive sensing of various gases. Recently, titanium carbide (Ti3C2T x ) MXene emerged as a promising sensing channel showing the highest sensitivity among 2D materials and unique gas selectivity. However, unlike conventional 2D materials, MXenes show metallic conductivity and contain interlayer water, implying that gas molecules will likely interact in a more complex way than the typical charge transfer model. Therefore, it is important to understand the role of all factors that may influence gas sensing. Here, we studied the gas-induced interlayer swelling of Ti3C2T x MXene thin films and its influence on gas sensing performance. In situ X-ray diffraction was employed to simultaneously measure dynamic swelling behavior where Ti3C2T x MXene films displayed selective swelling toward ethanol vapor over CO2 gas. Results show that the controlling sodium ion concentration in the interlayers is highly important in tuning the swelling behavior and gas sensing performance. The degree of swelling matched well with the gas response intensity, and the highest gas selectivity toward ethanol vapor was achieved for Ti3C2T x sensing channels treated with 0.3 mM NaOH, which also displayed the largest amount of swelling. Our results demonstrate that controlling the interlayer transport of Ti3C2T x MXene is essential for enhancing the selective sensing of gas molecules.

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“…Recent computational work on graphene-based biosensors was performed by Pang et al [42] using multiscale simulations to probe the role of temperature fluctuations and material thickness on the performance of a graphene/Au-based surface plasmon resonance (SPR) sensor. The structure and the dielectric constant of two types of Au lattice (cubic and triclinic), followed by monolayer and multilayer graphene structures with AA-stacking and AB-stacking, were optimized using density functional theory (DFT).…”

Section: Graphene-based Biosensorsmentioning

confidence: 99%

“…To summarize, by means of atomistic simulation it was possible to disclose [40] the microscopic interaction between DNA and graphene surfaces and to predict the sequencespecific detection capability of graphene over DNA strands. Similarly [42], the photothermal effect in biosensors could be described through multiscale simulations, and in the case of graphene/Au based sensors, the potential role of interfacial surface layers and the dielectric constant was revealed using quantum calculations. Multiscale simulations have shed light on the effect of different shapes and conformation of graphene sheets in the presence of different concentrations of linkers encapsulating a protein involved in catalysis [45], also providing an estimate of the protein-surface interaction energy at the quantum level.…”

Section: Graphene-based Biosensorsmentioning

confidence: 99%

Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications

Dutta

Corni

Brancolini

2022

IJMS

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Nanoscale biosensors, a highly promising technique in clinical analysis, can provide sensitive yet label-free detection of biomolecules. The spatial and chemical specificity of the surface coverage, the proper immobilization of the bioreceptor as well as the underlying interfacial phenomena are crucial elements for optimizing the performance of a biosensor. Due to experimental limitations at the microscopic level, integrated cross-disciplinary approaches that combine in silico design with experimental measurements have the potential to present a powerful new paradigm that tackles the issue of developing novel biosensors. In some cases, computational studies can be seen as alternative approaches to assess the microscopic working mechanisms of biosensors. Nonetheless, the complex architecture of a biosensor, associated with the collective contribution from “substrate–receptor–analyte” conjugate in a solvent, often requires extensive atomistic simulations and systems of prohibitive size which need to be addressed. In silico studies of functionalized surfaces also require ad hoc force field parameterization, as existing force fields for biomolecules are usually unable to correctly describe the biomolecule/surface interface. Thus, the computational studies in this field are limited to date. In this review, we aim to introduce fundamental principles that govern the absorption of biomolecules onto functionalized nanomaterials and to report state-of-the-art computational strategies to rationally design nanoscale biosensors. A detailed account of available in silico strategies used to drive and/or optimize the synthesis of functionalized nanomaterials for biosensing will be presented. The insights will not only stimulate the field to rationally design functionalized nanomaterials with improved biosensing performance but also foster research on the required functionalization to improve biomolecule–surface complex formation as a whole.

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Photothermal effects induced by surface plasmon resonance at graphene/gold nanointerfaces: A multiscale modeling study

Cited by 19 publications

References 66 publications

Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study

Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study

Enhanced Selectivity of MXene Gas Sensors through Metal Ion Intercalation: In Situ X-ray Diffraction Study

Atomistic Simulations of Functionalized Nano-Materials for Biosensors Applications

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