Spin polarized first principles calculations on electronic, magnetic and optical properties of Zn(1−x)AxS (A = Cr/Mn/Fe) using mBJ approximation

Padmavathi, S.; John, Rita

doi:10.1016/j.mseb.2019.114401

Cited by 10 publications

(5 citation statements)

References 31 publications

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“…On the other hand, Mn and/or O doped ZnS revealed a semiconductor nature and the band gap decreased in both samples as compared with the undoped ZnS sample. A similar effect was achieved by Padmavathi et al using a Full Potential Linearized Augmented Plane Wave (FP-LAPW) method [38]. Fig.…”

Section: Electronic Structure Properties Analysissupporting

confidence: 74%

“…The reduction in bandgap of ZnS as it doped with Fe can be explained also as the possibility of the present of a small amount of FeS phase which has a smaller bandgap (1.1 eV) as compared with ZnS sample [37], which is not detected from XRD analysis in our case. Conversely, Padmavathi et al demonstrated that Fe or Mn-doped ZnS exhibited a redshift using spin-polarized first principles calculations method and applying mBJ approximation [38].…”

Section: Uv Absorption Analysismentioning

confidence: 99%

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Modifying the electronic and optical properties of nano-ZnS via doping with Mn and Fe

Mohamed

Shimy

Badawi

2021

J Mater Sci: Mater Electron

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5% Fe and Mn-doped nano ZnS (Zn0.95A0.05S, A=Fe or Mn) was prepared using the thermolysis technique. The effect of Fe and Mn doping on the lattice parameter, crystallite size, and lattice microstrain was examined applying Rietveld refinement. The analysis showed the incorporation of Fe and Mn substitutionally for Zn ions; a result confirmed by Fourier transforms infrared spectroscopy spectra from the shift in the vibration bands upon doping. The energy of ZnS band gap was reduced by doping, giving ZnS new applications. The different defects inside the different samples were investigated using photoluminescence spectroscopy. The effect of Fe/ Mn doping and incorporation of atmospheric oxygen on the bandgap characteristics, the absorption, optical conductivity, refractive index and the extinction coefficient, reflectance, the real and imaginary parts of the dielectric constant were explored using density function theory calculation (DFT).

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Section: Electronic Structure Properties Analysissupporting

confidence: 74%

Section: Uv Absorption Analysismentioning

confidence: 99%

Modifying the electronic and optical properties of nano-ZnS via doping with Mn and Fe

Mohamed

Shimy

Badawi

2021

J Mater Sci: Mater Electron

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“…ε 1 (ω) rises to highest peak of 9.34 at 1.36 eV for 25% Mn concentration (see figure 6(a)) with the upsurge of energy. For all Mn concentrations, ε 1 (ω) decreases (fluctuating peaks in UV range) and falls below zero at 6.0 eV which shows that material exhibits a metallic characteristic with greatest reflection at 6.0 eV [29].…”

Section: Optical Featuresmentioning

confidence: 92%

“…The physical characteristics of solids are associated with electronic band structures (BS) and density of states (DOS), so the familiarity of these characteristics is more significant for its effective usage in magnetooptoelectronic applications [29]. Generally, the system's energy is based on the interaction among orbits within lattices.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Saleem,

Yaseen,

Aldaghfag

et al. 2023

Phys. Scr.

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The incorporation of magnetism to a solid material may drastically alter its electrical transport behavior, providing a way to modify the magneto-optoelectronic and thermoelectric features that have recently drawn a lot of scientific attention. In this regard, we utilized density function theory (DFT) based full potential linearized augmented plane wave (FP-LAPW) approach to study doping effect of Mn on physical characteristics of barium selenide (BaSe). Pristine BaSe is nonmagnetic semiconductor with indirect bandgap of 2.11 eV. Concentration dependent Mn doping in BaSe introduces spin polarized intermediate bands in the vicinity of Fermi level primarily composed of Mn-3d orbitals. Asymmetric band profiles indicate the ferromagnetic semiconductor nature of 6.25%, 12.5%, and 25% Mn doped BaSe alloys. Total magnetic moment value of 5.0 μB, 10.0 μB, and 20.0 μB are obtained for corresponding Ba1-xMnxSe (x= 6.25%, 12.5%, 25%) systems. Furthermore, the analysis of optical and thermoelectric characteristics reveals the importance of studied alloy for application in advanced technologies including low energy light absorbers and thermoelectric generators.

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“…The II-VI semiconductors have aroused much enthusiasm in the scientific community due to their large E g and maximum light emitting efficiency at room temperature [7][8][9][10][11][12][13] which make them appropriate candidates in optical gadgets e.g., blue laser, optical waveguides, spin valves and LEDs. Specifically, BeX (X= S, Se, Te) have large indirect band gaps [14][15][16][17][18] and crystallize into four-fold coordinate zinc blend phase under low pressure [19][20][21][22]. The bulk modulus, E g and Philips iconicity values of these alloys increase from BeTe to BeS [23,24] which makes them more stable materials.…”

Section: Introductionmentioning

confidence: 99%

DFT insights on the Be1-xCrxS alloys for optoelectronic and magnetic devices

Kanwal,

Ishfaq,

Aldaghfag

et al. 2024

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In this work, the electro-optical and magnetic characteristics of Be1-xCrxS (x= 6.25%, 12.5% and 25%) are brought into investigation by employing full potential linearized augmented plane wave (FP-LAPW) scheme designed within density functional theory (DFT). The stability of the Be1-xCrxS alloy is justified by the negative values of formation energy. The band structures and density of states are examined by using GGA functional. Be1-xCrxS compound demonstrates the half-metallic (HM) ferromagnetic behavior for all doping concentrations; spin-up channel reveals the metallic character and other spin version displays the semiconductor (SC) behavior. The values of total magnetic moment (µB) are recorded as 4.0 8.0 and 16.0 µB for corresponding 6.25%, 12.5% and 25%, which mainly arises owing to Cr-3d state. Moreover, optical features including dielectric function ε(ꞷ), reflectivity, refraction, and absorption are explored within range of 0-10 eV. The maximum absorption of incident photons was found in ultraviolet (UV) span which implies their importance for optoelectronic applications. Results reveal that the studied alloy has potential applications in magnetic and optoelectronic gadgets.

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Spin polarized first principles calculations on electronic, magnetic and optical properties of Zn(1−x)AxS (A = Cr/Mn/Fe) using mBJ approximation

Cited by 10 publications

References 31 publications

Modifying the electronic and optical properties of nano-ZnS via doping with Mn and Fe

Modifying the electronic and optical properties of nano-ZnS via doping with Mn and Fe

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

DFT insights on the Be1-xCrxS alloys for optoelectronic and magnetic devices

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Spin polarized first principles calculations on electronic, magnetic and optical properties of Zn(1−x)AxS (A = Cr/Mn/Fe) using mBJ approximation

Cited by 10 publications

References 31 publications

Modifying the electronic and optical properties of nano-ZnS via doping with Mn and Fe

Modifying the electronic and optical properties of nano-ZnS via doping with Mn and Fe

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

DFT insights on the Be1-xCrxS alloys for optoelectronic and magnetic devices

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Spin polarized first principles calculations on electronic, magnetic and optical properties of Zn(1−x)AxS (A = Cr/Mn/Fe) using mBJ approximation