The effect of pressure on the electronic and optical properties of hydrogenated graphene: a first-principles study

Santosh, R.; Kuḿar, V.

doi:10.1007/s10825-019-01347-x

“…30 The C-H bond length in hydrogenated graphene is below 1.40 Å, indicates covalent. 30,31 The F-H bond length in fluorinated graphene is in between 1.40 Å to 1.70 Å, confirms semi-ionic. 32,33 The nature of bond is mainly depends on the size of atom.…”

Section: Structural and Electronic Propertiesmentioning

confidence: 77%

Effect of hydrogen coverage on elastic and optical properties of silicene: a first-principle study

Santosh

¹

,

Malla²,

Yattirajula

³

et al. 2022

J Mol Model

1

0

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The structural, electronic, and optical properties of hydrogenated silicene have been investigated using first-principles DFT calculations. In comparison to pristine silicene, the hydrogenated silicene exhibits high stability, reduced anisotropy, and less birefringence. In the visible range, hydrogenated silicene exhibits a constant refractive index than silicene. The elastic and optical parameters: Young's modulus (Y), poisson's ratio (ν), bulk modulus (B), shear modulus (G), dielectric constant ε(0), refractive index n(0), conductivity threshold (E th ), birefringence Δn(0), and plasmon energy (ħω p ) were calculated for the first time for various hydrogen occupancy levels. The estimated parameters are agree well with the experimental and reported values that are available.

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“…, where E T F , E T H , E T Ger and E T GeH 1−X F X are the individual total energies of fluorine, hydrogen, germanene, and hydrofluorinated germanene, n1 and n2 are the number of hydrogen and fluorine atoms. n is the number of foreign atoms in the unit cell, and X is the fractional ratio of fluorine and hydrogen [38]. The calculated values of Eb for different occupancy ratios are listed in Table 2.…”

Section: Tablementioning

confidence: 99%

The structural, electronic, and optical properties of hydrofluorinated germanene (GeH1-xFx): a first-principles study

Kuḿar

¹

,

Santosh

²

,

Sinha³

et al. 2021

Self Cite

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The structural, electronic, and optical properties of hydrofluorinated germanene have been studied with different occupancy ratios of fluorine and hydrogen. The hybridization of H-1s and Ge-4p orbitals in hydrogenated germanene and F-2p and Ge-4p orbitals in fluorinated germanene plays a significant role in creating an energy bandgap. The binding energy and phonon calculations confirm the stability of hydrofluorinated germanene decreases with the increase of the F to H ratio. The value of the energy bandgap decreased by increasing the ratio of F and H. The optical properties have been studied in the energy range of 0-25 eV. Six essential parameters such as energy bandgap (Eg), binding energy (Eb), dielectric constant ε(0), refractive index n(0), plasmon energy (ћωp), and heat capacity (Cp) have been calculated for different occupancies of H and F in hydrofluorinated germanene for the first time. The calculated values of structural parameters agree well with the available experimental and reported values.Keywords hydrogenated germanene • hydrofluorinated germanene • structural properties • electronic properties • optical properties • thermodynamic properties.

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“…and n2 are the number of hydrogen and fluorine atoms. n is the number of foreign atoms in the unit cell, and X is the fractional ratio of fluorine and hydrogen [38]. The calculated values of Eb for different occupancy ratios are listed in Table 2.…”

Section: Structural Propertiesmentioning

confidence: 99%

The Structural, Electronic and Optical Properties of Hydrofluorinated Germanene (GeH1-xFx): A First-Principles Study

Kumar

¹

,

Santosh

²

,

Sinha

³

et al. 2021

Preprint

0

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The structural, electronic, and optical properties of hydrofluorinated germanene have been studied with different occupancy ratios of fluorine and hydrogen. The hybridization of H-1s and Ge-4p orbitals in hydrogenated germanene and F-2p and Ge-4p orbitals in fluorinated germanene plays a significant role in creating an energy bandgap. The binding energy and phonon calculations confirm the stability of hydrofluorinated germanene decreases with the increase of the F to H ratio. The value of the energy bandgap decreased by increasing the ratio of F and H. The optical properties have been studied in the energy range of 0-25 eV. Six essential parameters such as energy bandgap (Eg), binding energy (Eb), dielectric constant ε(0), refractive index n(0), plasmon energy (ћωp), and heat capacity (Cp) have been calculated for different occupancies of H and F in hydrofluorinated germanene for the first time. The calculated values of structural parameters agree well with the available experimental and reported values.

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The effect of pressure on the electronic and optical properties of hydrogenated graphene: a first-principles study

Cited by 10 publications

References 47 publications

Effect of hydrogen coverage on elastic and optical properties of silicene: a first-principle study

Effect of hydrogen coverage on elastic and optical properties of silicene: a first-principle study

The structural, electronic, and optical properties of hydrofluorinated germanene (GeH1-xFx): a first-principles study

The Structural, Electronic and Optical Properties of Hydrofluorinated Germanene (GeH1-xFx): A First-Principles Study

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