First-principles investigations of Mn doped zinc-blende ZnO based magnetic semiconductors: Materials for spintronic applications

Haq, Bakhtiar Ul; Ahmed, Rashid; Shaari, A.; Ahmad, Ahmad A.; Tahir, Bashir Ahmed; Khenata, R.

doi:10.1016/j.mssp.2014.04.004

Cited by 36 publications

(1 citation statement)

References 47 publications

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“…In the past two decades, dilute magnetic semiconductors DMSs have received much attraction in the field of condensed matter and material science due to potential application in spintronic and optoelectronics. These magnetic materials, obtained by doping non-magnetic semiconductors with magnetic ions such as rare earth metals and transition metals, are considered to be an ideal candidate for spintronic because they utilize both spin and charge of electrons to perform their multifunction [1][2][3][4][5]. For the commercial application of DMSs, the major challenge is to gain Curie point equal to or above the room temperature.…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of optoelectronic and magnetic properties of Mn-doped ZnS with and without vacancy defects

Khan¹,

Shi²,

Ullah³

et al. 2019

J. Phys.: Condens. Matter

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The effect of vacancy defects on optoelectronic and magnetic properties of Mn-doped ZnS have been systematically investigated using first principle approaches. A single Mn substitution at Zn site induces a spin-polarized ground state in pure ZnS with total magnetization 5 . Our results for magnetic coupling show that the coupling between Mn spins in pure Mn doped ZnS is antiferromagnetic under the super-exchange mechanism. The existence of native defects has a great influence on the magnetic ground state of Mn-doped ZnS. In particular, a p -type defect such as Zn vacancy play a crucial role in stabilizing ferromagnetic ground state while n-type defect, such as S vacancy, has no effect on the magnetic ground state i.e. the interaction between two Mn spins with S-vacancy remain antiferromagnetic. Furthermore, optical properties such as dielectric functions, absorption coeffiecients, reflectivity and transmissitivity for Mn doped systems with and without vacancy defect were also studied, and we found that an absorption peak was obtained in the infrared region which is attributed to the defect states introduced by Zn vacancy in the system. In a S-vacancy defect system, the peaks in the near infrared and visible region are due to donor states introduced by S vacancy defect and these peaks are produced by electrons flipping from a spin up state to a spin down state. Finally, we also correlated the magnetic interactions with the d–d optical transition in pure Mn-doped ZnS and found that the d–d transitions during optical absorptions are red shifted and blue shifted in FM and AFM coupled Mn ions pair, which is in good agreement with the experimental observations. This study may help to understand the behavior of optical and magnetic properties of DMS under vacancy defects.

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Section: Introductionmentioning

confidence: 99%

Ab initio study of optoelectronic and magnetic properties of Mn-doped ZnS with and without vacancy defects

Khan¹,

Shi²,

Ullah³

et al. 2019

J. Phys.: Condens. Matter

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Effect of two identical 3d transition-metal atoms M doping (M = V, Cr, Mn, Fe, Co, and Ni) on the structural, electronic, and magnetic properties of ZnO

Liu

Zhang

2017

Phys. Status Solidi B

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The effects of the kinds (M = V, Cr, Mn, Fe, Co, and Ni) and separation distances (d = 3.252, 4.600, 5.635, 6.504, 7.273, and 8.607 Å for (0, i = 1–6) configurations, respectively) of two identical 3d transition metal (TM) atoms M doping on the structural, electronic and magnetic properties of ZnO have been investigated by using spin‐polarized first‐principles calculations. The formation energies of two identical M atoms doped ZnO systems are lower under O‐rich condition than under Zn‐rich condition and the formation energy minimization shows the Mn‐doped ZnO system is the easiest to form and there exists a clustering trend for two identical M dopants. The ferromagnetic coupling between two identical M atoms under double‐exchange mechanism leads to V (0, i = 1–6), Cr (0, i = 1–6), Fe (0, 2), and Ni (0, i = 4–6) cases to be half‐metal with integer total magnetic moments of 6, 8, 8, and 4 μB, respectively. Whereas, the antiferromagnetic coupling between two identical M atom under superexchange mechanism leads to Mn (0, i = 1–6) and Co (0, i = 1–6) cases as well as Fe (0, i ≠ 2) and Ni (0, i = 1–3) cases to be nonmagnetic semiconductor as well as nonmagnetic metal, respectively.

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Influence of magnesium doping on microstructure, optical and photocatalytic activity of zinc oxide thin films synthesis by sol–gel route

et al. 2021

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The article deals with the effect of Mg dopant on the properties and the photocatalytic of ZnO films synthesized by the sol-gel technique onto glass substrates. It is found that Mg dopant has a strong influence on the microstructure and functional properties.The EDX analysis revealed that Mg had been incorporated into the ZnO. Structural studies through XRD have shown that the deposited films are of hexagonal structure with a preferential growth along the c-axis and nanometer crystal size. According to AFM analysis; it is found that the roughness of Mg-doped ZnO films increases with the Mg dopant. The film surface depicted wrinkles morphology as observed by ESEM. Optical investigations by spectrophotometry and photoluminescence revealed that as the Mg dopant is increased, the optical band-gap increases. Moreover, near band edge and visible emissions as probed by Photoluminescence can be manipulated by the Mg dopant, as their intensity increases and decreases, respectively. Finally, the photocatalytic activity for degradation of methylene blue is strongly improved all the more as the Mg content is increased.

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First-principles investigations of Mn doped zinc-blende ZnO based magnetic semiconductors: Materials for spintronic applications

Cited by 36 publications

References 47 publications

Ab initio study of optoelectronic and magnetic properties of Mn-doped ZnS with and without vacancy defects

Ab initio study of optoelectronic and magnetic properties of Mn-doped ZnS with and without vacancy defects

Effect of two identical 3d transition-metal atoms M doping (M = V, Cr, Mn, Fe, Co, and Ni) on the structural, electronic, and magnetic properties of ZnO

Influence of magnesium doping on microstructure, optical and photocatalytic activity of zinc oxide thin films synthesis by sol–gel route

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