Semiempirical van der Waals method for two-dimensional materials with incorporated dielectric functions

Liu, Xiaofei; Yang, Jiabao; Guo, Wei

doi:10.1103/physrevb.101.045428

Cited by 11 publications

(6 citation statements)

References 61 publications

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“…The long-range trend of vdWS by the dielectric layer is in good consistency with the fact that the Faraday cage screening of the Coulomb interaction by a dielectric layer decays with the distance . The nonmonotonous distance dependence of vdWS occurring without the attendance of the so-called Dobson-A screening − reflects the complexity of the dispersion interaction originating from quantum fluctuations. − The critical distances for the maximum ratio of vdWS, geometric factors influencing the ratio of vdWS including both the thicknesses of separated layers and intervening layer, and the correlation of vdWS with static dielectric constant, as well as the distance-dependent effect of vdWS on the total vdW energy of the trilayer, are thoroughly discussed.…”

supporting

confidence: 56%

Nonmonotonous Distance Dependence of van der Waals Screening by a Dielectric Layer

Yang

Liu

Guo

2021

J. Phys. Chem. Lett.

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Van der Waals (vdW) screening or Faraday-cage-like screening of vdW interaction by monolayer crystals has recently been observed in experiments and understood from first-principles theories. Here, we investigate the vdW screening by a bulky dielectric layer using the Lifshitz theory. The ratio of vdW screening is found to depend on not only the interobject distance but also the thicknesses of the separated layers. Surprisingly, the screening ratio exhibits a nonmonotonous distance dependence, first increasing, but beyond a critical distance reducing, toward zero. The short-range trend coincides with that predicted for graphene-like trilayers by the random phase approximation, while the long-range trend poses a contrast to the increasing screening with distance by graphene predicted by the many-body dispersion approach. The positive correlation between the screening ratio and the dielectric constant revealed for atomistic layers is reproduced for the bulky dielectric layers.

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supporting

confidence: 56%

Nonmonotonous Distance Dependence of van der Waals Screening by a Dielectric Layer

Yang

Liu

Guo

2021

J. Phys. Chem. Lett.

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“…On the one hand, as reported in Refs. [65][66][67], the PBE-D approach delivers accurate structural parameters and binding energies for layered materials and it allows us to correctly describe the properties of defects lying outside of the monolayer [63]. On the other hand, although HSE06 calculations do not account for the van der Waals interactions and are more computationally demanding than PBE-D ones, they are useful to accurately assess the electronic properties of defects as they predict band gaps and defect level positions closer to experiments and beyond-DFT methods [68][69][70][71].…”

Section: A Computational Setup and Basic Parametersmentioning

confidence: 99%

Native defects in monolayer GaS and GaSe: electrical properties and thermodynamic stability

Barragan-Yani¹,

Polfus²,

Wirtz³

2021

Preprint

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Structural, electronic and thermodynamic properties of native defects in GaS and GaSe monolayers are investigated by means of accurate ab-initio calculations. Based on their charge transition levels we assess the influence of the studied defects on the electrical properties of the monolayers. Specifically, we show that native defects do not behave as shallow dopants and their presence cannot account for the experimentally observed intrinsic doping. In addition, we predict that native defects are efficient compensation and recombination centers. Besides pointing out their detrimental nature, we also calculate the corresponding finite temperature formation energies and provide a window of growth conditions able to reduce the concentration of all relevant native defects.

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“…This particular geometry suggests that also their optical response should be anisotropic, at least in the vertical direction to the crystal plane. Ab-initio calculations indeed predict this anisotropy for a 2D crystal [11][12][13]. Notwithstanding the enormous progresses in thin films and 2D materials optical characterization [14][15][16][17][18][19][20][21], it turns out that a measurement of the out-of-plane optical constants of a 2D crystal is still a difficult task [22].…”

Section: Introductionmentioning

confidence: 99%

Reflection, transmission and surface susceptibility tensor in two-dimensional materials

Dell'Anna,

He,

Merano

2022

Preprint

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In a recent experiment, the out-of-plane surface susceptibility of a single-layer two-dimensional atom crystal in the visible spectrum has been measured. This susceptibility gives a measurable contribution to the reflectivity of two-dimensional materials. Here we provide a complete theoretical description of the reflective properties, considering incoming s and p polarized plane waves at any angle of incidence on the crystal, computing local, reflected and transmitted electromagnetic fields. We finally connect the microscopic polarizability to both the in-plane and the out-of-plane macroscopic surface susceptibilities.

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Semiempirical van der Waals method for two-dimensional materials with incorporated dielectric functions

Cited by 11 publications

References 61 publications

Nonmonotonous Distance Dependence of van der Waals Screening by a Dielectric Layer

Nonmonotonous Distance Dependence of van der Waals Screening by a Dielectric Layer

Native defects in monolayer GaS and GaSe: electrical properties and thermodynamic stability

Reflection, transmission and surface susceptibility tensor in two-dimensional materials

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