Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials

Tang, Hong; Chowdhury, Shah Tanvir ur Rahman; Tao, Jianmin; Perdew, John P.

doi:10.1103/physrevb.101.195426

Cited by 10 publications

(2 citation statements)

References 114 publications

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“…Graphene has a high chemical stability for the integrated structure to avoid oxidation, and the natural stack-by-stack π bonds are advantageous for the immobilization of molecules in the areas of specific bio-identification. However, there is a strong molecular interaction force and van der Waals force that limit the application of graphene to some extent and provide a platform for further orientation [190,191]. Furthermore, the complexity of infiltrating gases, liquids or nanoscale materials into the PCFs is still an issue that must be alleviated.…”

Section: Conclusion and Prospectsmentioning

confidence: 99%

Overview of photonic devices based on functional material-integrated photonic crystal fibers

Wang¹,

Li²,

Cheng³

et al. 2022

J. Phys. D: Appl. Phys.

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Photonic crystal fibers (PCFs) have brought tremendous advancements due to their predominant features of peculiar air-holes arrangement in two-dimentional direction. Functional materials like metals, magnetic fluids, nematic liquid crystals, graphene and so on, are extensively adopted to integrate with PCFs to get extraordinary transmission properties. This review takes the development stages of photonic devices based on functional materials-infiltrated PCFs into consideration, covering the overview of common materials and their photoelectric characteristics, the state-of-art infiltrating/coating techniques, as well as the corresponding applications involving polarization filtering and splittering devices in optical communication and sensing elements related to multiple parameters measurement. The cladding air hole of PCFs provides a natural optofluidic channel for materials being introduced, light-matter interaction being enhanced, and transmission properties being extended, where a lab on a fiber are able to be proceeded. It paves a space for the development of photonic devices in the aspects of compact, multi-functional integration, and electromagnetic resistance as well. According to surface plasmon resonance, the property of tunable refractive indices, and the flexible geometry structures, it comes up to some representative researches on polarization filters, multiplexer-demultiplexers, splitters, couplers and sensors, making a candidate for widespread fields of telecommunication, signal-capacity, and high-performance sensing.

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Section: Conclusion and Prospectsmentioning

confidence: 99%

Overview of photonic devices based on functional material-integrated photonic crystal fibers

Wang¹,

Li²,

Cheng³

et al. 2022

J. Phys. D: Appl. Phys.

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show abstract

“…Common approaches include the DFT+D series [16][17][18][19] , Tkatchenko-Scheffler (TS) methods [20][21][22] , the Rutgers-Chalmers vdW-DF family 23 , Vydrov-van Voorhis (VV10) 24 , rVV10 25 density functionals, and the Becke-Johnson exchange hole model 26,27 . We should also mention the damped-Zaremba-Kohn (dZK) 28,29 correction, which requires many material-dependent input parameters.…”

Section: Introductionmentioning

confidence: 99%

Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r$^{2}$SCAN+rVV10

Ning¹,

Kothakonda²,

Furness³

et al. 2022

Preprint

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SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types of bonding. Recently, the r 2 SCAN functional has been devised as a revised form of SCAN with improved numerical stability. In this work, we refit the rVV10 functional to optimize the r 2 SCAN+rVV10 vdW density functional, and test its performance for molecular interactions and layered materials. Our molecular tests demonstrate that r 2 SCAN+rVV10 outperforms its predecessor SCAN+rVV10 in both efficiency (numerical stability) and accuracy. This good performance is also found in latticeconstant predictions. In comparison with benchmark results from higher-level theories or experiments, r 2 SCAN+rVV10 yields excellent interlayer binding energies and phonon dispersions for layered materials.

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Design principles for zero-strain Li-ion cathodes

Zhao

Tian

Lun

et al. 2022

Joule

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Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials

Cited by 10 publications

References 114 publications

Overview of photonic devices based on functional material-integrated photonic crystal fibers

Overview of photonic devices based on functional material-integrated photonic crystal fibers

Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: r$^{2}$SCAN+rVV10

Design principles for zero-strain Li-ion cathodes

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