First principle study of optical properties of Cu doped zincblende GaN for novel optoelectronic applications

Khan, Mohammad Rashid; Liu, Juan; Hussain, Sheraz; Usmani, Muhammad Nauman; Khan, Muhammad Ismail; Khalid, Ata

doi:10.1016/j.ijleo.2020.164529

Cited by 12 publications

(5 citation statements)

References 33 publications

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“…The maxima appeared due to the inter-band transitions and collective oscillations effects of free electrons. In low energy regimes, the material shows transparency due to multiple reflections [21] and experimental curves ascribed to a similar trend for all compositions which comparable to the already reported work [4]. The free carriers in the structure are the main cause of this change in the reflectivity curves at the lower energy regimes.…”

Section: Optical Propertiessupporting

confidence: 87%

“…These values are also in good agreement with that reported in the literature [15,23,24]. Reflectivity (R) is described in terms of reflection of a fraction of electromagnetic waves from the surface of a material and it is ascribed as a significant parameter for evaluation of the optical response of a material [21]. The reflectivity for pure CeO 2 and Zn:CeO 2 as calculated experimentally and theoretically, is presented in figure 12.…”

Section: Optical Propertiessupporting

confidence: 86%

“…It explains the response of the material when light penetrates through a material. When light enters inside a material, then its speed gets changes due to interaction between the material particle and electromagnetic wave, and as a result the n of the material changes accordingly [21]. The refractive index can be determined by the following relation [16].…”

Section: Optical Propertiesmentioning

confidence: 99%

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Study of electronic and optical response of Zn-CeO₂ using first principle and experimental investigations

Aslam¹,

Amiza²,

Siddig³

et al. 2022

Phys. Scr.

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Ceria (CeO2) is an important material mainly for microelectronic and fuel-cell applications due to having high dielectric constant and good catalytic properties. The first principle and experimental investigations were carried out to study the effect of Zn incorporation on the electronic and optical response of CeO2. Density of states spectra depict the prominent hybridization of Ce-f and O-p states while band structure reveals the decrease in bandgap with the incorporation of metallic Zn content in ceria structure. X-ray diffraction analysis detects the crystalline traces of CeO2 in pristine and doped thin films. Field emission scanning electron micrographs and energy dispersive X-ray spectra of synthesized thin films present the uniform distribution of grains with clear grain boundaries with expected elemental contents. The experimental observations comparatively follow the trend of simulation curves. Optical studies demonstrate a clear increment in absorption coefficient, optical conductivity, and real epsilon with Zn incorporation in ceria which makes these compositions favorable for applications in modern electronic devices.

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Section: Optical Propertiessupporting

confidence: 87%

Section: Optical Propertiessupporting

confidence: 86%

Section: Optical Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Study of electronic and optical response of Zn-CeO₂ using first principle and experimental investigations

Aslam¹,

Amiza²,

Siddig³

et al. 2022

Phys. Scr.

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“…DOSs has been plotted in energy range −5 to 5 eV and contribution of Ga p-states, N p-states, and Zn d-states is clearly observed. Since, the results of PDOS and TDOS for pure GaN have been reported earlier [53,54] so we did not repeat it in the current study. However, for pure GaN, the Ga pd-and N p-states are dominant with smaller contribution of Ga s-and N s-states.…”

Section: Density Of Statesmentioning

confidence: 82%

Effect of Zn doping on electronic structure and optical properties zincblende GaN (A DFT + U insight)

Khan¹,

Kanwal²,

Yousaf³

et al. 2021

Commun. Theor. Phys.

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The development of new materials, having exceptional properties in comparison to existing materials is highly required for bringing advancement in electronic and optoelectronic technologies. Keeping this fact, we investigated structural, electronic, and optical properties of zincblende GaN doped with selected Zn concentrations (6.25%, 12.50%, and 18.70%), using the first-principle calculations based on density functional theory with GGA + U. We conducted the entire study using the WIEN2K code. In this study, we calculated various significant parametric quantities such as cohesive energies, formation energies, bulk moduli, and lattice constants along with the study of optical and electronic properties by substituting Ga atoms with Zn atoms in 1 × 2 × 2 supercell. The structural stability is confirmed by studying the phonon dispersion curves which suggest that Zn:GaN material is stable against the 6.25% and 18.70% Zn concentrations while for 12.50%, it shows instability. The Hubbard values U = 0, 2, 4, 6 eV were added to GGA and the electronic properties were improved with the U = 6 eV. Optical absorption was blue shifted while the refractive index and dielectric constant were increased with increasing the Zn concentrations. Electronic properties are enhanced due to the prime contribution of cations (Zn) 3d states. The optical and electronic properties are further discussed in detail in the entire study.

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“…Doping of the GaN with the transition metals [1][2][3] has been studied with great interest as it may bring surprising changes in the electronic and optical properties of host material. The light-matter interaction in terms of the optical constants helps to predict the potential application of the materials for photonic device fabrications.…”

Section: Introductionmentioning

confidence: 99%

Exploring structural, electronic, optical, magnetic, and thermoelectric properties of Pt doped and Pt-Cu/Au co-doped GaN

Khan¹,

Shakeel²,

Majeed³

et al. 2022

Phys. Scr.

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We present a computational research on investigating the structural, electronic, optical, magnetic, and thermoelectric properties of Pt doped and Pt-Cu/Au co-doped GaN using the Wien2k code. The PBE-GGA approximation is employed in Wien2k code using density functional theory. Study of electronic properties reveals that the d-states of Pt, Cu, and Au atoms participate actively in transferring electron from valence to conduction band and their addition as mono and co-doped formation turns the non-magnetic character of GaN to magnetic. A blueshift in absorption spectrum appear and absorption is more pronounced for Pt-Cu/Au co-doped GaN, suggesting the use of these materials for high energy UV optoelectronics, spintronics, photonic, and sensing devices. However, lower reflection and enhanced conductivity of Pt-Cu/Au co-doped materials in the UV region extends their potential applications in high frequency electronics. Moreover, higher ZT value of Pt@GaN suggest it a better thermoelectric source other than Pt-Cu/Au@GaN.

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First principle study of optical properties of Cu doped zincblende GaN for novel optoelectronic applications

Cited by 12 publications

References 33 publications

Study of electronic and optical response of Zn-CeO₂ using first principle and experimental investigations

Study of electronic and optical response of Zn-CeO₂ using first principle and experimental investigations

Effect of Zn doping on electronic structure and optical properties zincblende GaN (A DFT + U insight)

Exploring structural, electronic, optical, magnetic, and thermoelectric properties of Pt doped and Pt-Cu/Au co-doped GaN

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First principle study of optical properties of Cu doped zincblende GaN for novel optoelectronic applications

Cited by 12 publications

References 33 publications

Study of electronic and optical response of Zn-CeO2 using first principle and experimental investigations

Study of electronic and optical response of Zn-CeO2 using first principle and experimental investigations

Effect of Zn doping on electronic structure and optical properties zincblende GaN (A DFT + U insight)

Exploring structural, electronic, optical, magnetic, and thermoelectric properties of Pt doped and Pt-Cu/Au co-doped GaN

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Study of electronic and optical response of Zn-CeO₂ using first principle and experimental investigations

Study of electronic and optical response of Zn-CeO₂ using first principle and experimental investigations