Comparative study of optical properties of ZnO Zinc Blend and Rock Salt structures, TB- mBJ and GGA approximations

Zarhri, Zakaryaa; Dzul, Martin Bladimir Cocom; Ziat, Younes; Torrez, Luis Felipe Jiménez; Oubram, O.; Ifguis, Ousama

doi:10.1016/j.physb.2022.413798

Cited by 11 publications

(3 citation statements)

References 22 publications

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“…The dielectric function of a substance has an inherent connection to its optical and electronic structure. All optical characteristic computations were performed using GGA [ 38 ]. One can investigate the optical properties of solids using their electronic dielectric function.…”

Section: Resultsmentioning

confidence: 99%

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

Shahzad,

Hussain,

Riaz

et al. 2024

Heliyon

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Section: Resultsmentioning

confidence: 99%

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

Shahzad,

Hussain,

Riaz

et al. 2024

Heliyon

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“…For the optoelectronic conduct in LiMgN, the imaginary part ( ) e w , 2 real part ( ) e w 1 of the dielectric function, absorption coefficient ( ) a w and reflectance ( ) w R are described in expressions (1)-( 4), respectively [63].…”

Section: Package and Calculation Processmentioning

confidence: 99%

Effect of Be and P doping on the electron density, electrical and optoelectronic conduct of half-Heusler LiMgN within ab initio scheme

Ziat¹,

Zarhri²,

Belkhanchi³

et al. 2022

Phys. Scr.

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The effect of (Be- and P-) dopant has been investigated on the electronic structure and optoelectronic properties of LiMgN alloy, where the (Be and P) amount is 6.25%. The LiMgN alloy has an XYZ form which is crystallized in the F4 ̅3m (N° 216) space group. The “X and Y” are being substituted by Be and Z is substituted by P. The present investigation is carried out within the Wien2K package inside the TB-mBJ approximation. The present findings show that the Burstein–Moss (BM) shift is observed when Be is being in the Li position, and the Fermi level lies inside the CB. The “apparent band gap” of Be doped LiMgN semiconductor is increased as the absorption edge is pushed to higher energies as a result of some states close to the CB being populated. This conduct is significant, as it gives a chance to get different optical characteristics for the same material and the “apparent band gap” is equal to the actual band gap plus Burstein–Moss (BM) shift. The transmittance T(%) of Be element in the Y site is 76%. For the P doped LiMgN, the transmittance is 73 %.

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“…The imaginary component is key in visualizing the transformation between the valence and conduction bands at the interband level. The value of the imaginary part of the complex dielectric function found in compounds with cubic symmetry can be determined using the following equation [23]:…”

mentioning

confidence: 99%

Characteristics of bulk and monolayer VTe, including magnetic, phonon, and optical as affected by an electric field and biaxial strain

Jaafar

Al-zyadi

2023

Preprint

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The generalized gradient approximation of density functional theory was employed to evaluate the electrical, magnetic, and optical characteristics of the bulk and monolayer phases of the zinc-blende VTe compound. According to phonon calculations, this compound is dynamically stable. The compound displays half metallicity in the bulk phase when the lattice constant is at equilibrium at 8.54 Å, in addition to a gap in the energy of 1.19 eV in the spin-down channel. It maintains the half-metallic property once transitioning to the monolayer with an assumed energy gap of 0.36 eV at the equilibrium lattice constant of 12.1 Å. The half-metallic property can still be preserved for strong strains. The electric fields have a considerable influence on the monolayer and a remarkable outcome on the size of the energy gap. Moreover, the optical characteristics of the spin channels have semiconductor properties and can be used in optoelectronic devices. The outcomes demonstrate that this compound has potential for use in spintronic applications.

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Comparative study of optical properties of ZnO Zinc Blend and Rock Salt structures, TB- mBJ and GGA approximations

Cited by 11 publications

References 22 publications

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

Investigation of ultra wide bandgap Flouro-perovskite materials RBeF3 (R K and Li) for smart window applications: A DFT study

Effect of Be and P doping on the electron density, electrical and optoelectronic conduct of half-Heusler LiMgN within ab initio scheme

Characteristics of bulk and monolayer VTe, including magnetic, phonon, and optical as affected by an electric field and biaxial strain

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