A novel theoretical method to determine the effective optical properties of high refractive index nanocomposites

Li, Xiaoning; Jia, Chengwei; Wang, Chengchao; Ma, Lanxin; Liu, Linhua

doi:10.1039/d3cp02360e

Cited by 4 publications

(1 citation statement)

References 63 publications

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“…The highest 𝑅 intensity of YOBr, YOCl, and YOF appears in the same areas where high absorption intensity appeared for the three materials. The refractive index[121,122,123,124] 𝑛(𝜔) of these compounds are calculated and sketched in Fig.12(d)-(f). 𝑛(𝜔) is an amount that indicates how much ability a substance can bend and slow down light.…”

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First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

Barhoumi

2024

Preprint

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The study of 2D materials is an active field. Here we investigate the electronic band structures of 2D YOX (F, Cl, Br) in three magnetic orders, including ferromagnetic and antiferromagnetic. Their optical properties are calculated employing first-principles calculations. The cohesive energies of 2D YOX obtained are comparable to those of two-dimensional graphene. Our two-dimensional single-layer structures demonstrate no unstable phonon modes, indicating they are dynamically stable. Our HSE calculations show that these materials are wide-band-gap semiconductors. The charge and spin densities are localized on the Y atoms. The spin-up and spin-down contributions are symmetrical in NM, FM, and AFM magnetic orders, and there are forbidden states between valence and conduction bands. This shows that YOX exhibits a non-magnetic behaviour. The Eg energies obtained with the magnetic order FM and AFM on all atoms are similar to those obtained in the case of the magnetic order FM and AFM only on the Y atoms. Besides, these systems become transparent when the incident light’s frequency exceeds the plasma frequency (30.00 eV), and a strong absorption appears in their spectrum. Our findings demonstrate that the tunable bandgaps and atomic-level thickness of the two-dimensional compound materials make them attractive candidates for numerous applications, such as electronics, optoelectronics, sensors, and flexible devices.

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First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

Barhoumi

2024

Preprint

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First-principles calculations of electronic properties under different magnetic order and optical properties of 2D AlOF monolayer

Barhoumi,

Said

2024

Physica E: Low-dimensional Systems and Nanostructures

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Electronic and optical properties of ScOX (F, Cl, Br) two-dimensional materials scandium based-material using Ab initio calculations

Barhoumi

2024

Results in Physics

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A novel theoretical method to determine the effective optical properties of high refractive index nanocomposites

Abstract: The continuous development of advanced optical devices towards high performance, miniaturization and integration has led to an increasing demand for high refractive index optical materials. Nanocomposites - made from high...

Cited by 4 publications

References 63 publications

First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

First-principles calculations of electronic properties under different magnetic order and optical properties of 2D AlOF monolayer

Electronic and optical properties of ScOX (F, Cl, Br) two-dimensional materials scandium based-material using Ab initio calculations

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