First-principles evaluation of Co-doped ZnS and ZnSe ferromagnetic semiconductors

Mahmood, Q.; Alay-e-Abbas, Syed Muhammad; Hassan, M.; Noor, N.A.

doi:10.1016/j.jallcom.2016.07.302

Cited by 84 publications

(22 citation statements)

References 58 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Those types of ultramodern high machinery electronics based on spin system are used to transport modernizes in high‐technological fields . The TE and spintronics are the off‐shoots of half‐metallic ferromagnetism (HMF) used in semiconductors possessing ferromagnetic (FM) character, magnetic tunnel junctions, typically uses the data in semantic memory Scheme and some material that exhibits both FM and semiconductor properties offers the exciting outlook of combining nonvolatile magnetic storage, and conventional semiconductor electronics . TE materials are the alternate sources of energy for regulating the consumption of the trending fossil fuels due to their ability to convert waste heat into electricity.…”

Section: Introductionmentioning

confidence: 99%

Investigation of structural, elastic, thermophysical, magneto‐electronic, and transport properties of newly tailored Mn‐based Heuslers: A density functional theory study

Sofi

Gupta

2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Self-consistent ab-initio calculations with highly precise spin-polarized, density functional theory have been performed for the first time, to investigate the electronic structure, magnetism, transport, elasto-mechanical, and thermophysical properties of newly tailored Mn-based full-Heuslers. The cohesive and ground-state energy calculations in ferromagnetic, nonmagnetic, and antiferromagnetic states confirm the stability of materials in face-centered ferromagnetic configuration. The spin-based band structure analysis is well defined by modified Becke-Johnson potential with the occurrence of half-metallic character along the Fermi level. Estimation of elastic parameters is used to check the mechanical stability and nature of forces occurring in materials, where we see the alloys display ductile nature along with a Debye temperature of 398.75 K for Mn 2 NbAl, 337.53 K for Mn 2 NbGa, and 360.52 K for Mn 2 NbIn. Furthermore, within the solution of Boltzmann theory, thermoelectric efficient parameters address its applications in energy harvesting and solid-state device applications. Thermodynamic potentials have been keenly predicted by implementing quasi harmonic Debye model to descript its stability at high temperature and pressure varying conditions. The prediction of ground state and thermodynamic properties from extensive first-principles calculations could be beneficial for its future experimental insights with intriguing applications. Hence, the overall theme from the current study creates an application stand in spintronics, power generation, as well as green energy sources for future technologies. K E Y W O R D S delocalized d electrons, elastic properties, half-metallicity, lattice thermal conductivity, power factor, Seebeck coefficient | INTRODUCTIONNoteworthy consideration on the intermetallic Heusler alloys has attracted attentions over decades as they demonstrate amazing capabilities like robust spin-polarization, magneto-resistance, gapless semiconductor based on spin to gigantic magneto-caloric, phase transition half-metallic magnetism, and thermoelectric (TE) effects. [1][2][3][4][5][6][7] Spintronics is a swiftly advanced area in the field of modern technology. Those types of ultramodern high machinery electronics based on spin system are used to transport modernizes in high-technological fields. [8,9] The TE and spintronics are the off-shoots of halfmetallic ferromagnetism (HMF) used in semiconductors possessing ferromagnetic (FM) character, [10] magnetic tunnel junctions, [11] typically uses the data in semantic memory Scheme [12] and some material that exhibits both FM and semiconductor properties offers the exciting outlook of combining nonvolatile magnetic storage, and conventional semiconductor electronics. [13] TE materials [14,15] are the alternate sources of energy for regulating the

show abstract

Section: Introductionmentioning

confidence: 99%

Investigation of structural, elastic, thermophysical, magneto‐electronic, and transport properties of newly tailored Mn‐based Heuslers: A density functional theory study

Sofi

Gupta

2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Besides, the partial magnetic moment of Cr increases from 3.652 μ B for Ca 0.75 Cr 0.25 O, 7.203 μ B for Ca 0.5 Cr 0.5 O, to 10.541 μ B for Ca 0.25 Cr 0.75 O with decreasing Δ x ( pd ), meaning that magnetic moment of Cr is directly related to the indirect exchange splitting. On the other hand, the attraction nature of spin-polarized electrons is measured from the indirect exchange splitting (Verma et al, 2011 ; Mahmood et al, 2016 , 2018 ). The indirect exchange splittings Δ x ( pd ) have negative values because the valence band maximums of minority-spins are situated at lower energies with respect to the valence band maximums of majority-spins.…”

Section: Resultsmentioning

confidence: 99%

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Doumi¹,

Mokaddem²,

Tadjer³

et al. 2020

Front. Chem.

View full text Add to dashboard Cite

The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca 1-x Cr x O compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran-Blaha-modified Becke-Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca 1-x Cr x O systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca 0.75 Cr 0.25 O, Ca 0.5 Cr 0.5 O, and Ca 0.25 Cr 0.75 O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca 1-x Cr x O materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.

show abstract

“…Moreover, the band gap of substitutional Cu‐doped ZnS is narrowed by the hybridization of substitutional Cu‐3 d and S‐3 p orbitals, and the high effective mass ratio of photogenerated holes and electrons (m h */m e *) in the Cu ZnZnS is beneficial for the separation and migration of the photogenerated charge carriers . The tuning of the band gap of Co‐doped ZnS from the ultraviolet to visible region exists with minimum optical loss due to the Co doping, making these materials suitable candidates for optoelectronic device fabrication . Moreover, the mechanical properties of ZnS in both the B3 and B1 phases have been investigated to show that the ductility and elastic anisotropy clearly increase with pressure, except for the ductility of B1 .…”

Section: Introductionmentioning

confidence: 92%

“…The optical properties are valued highly in the sphere of optical devices, clarifying a principle of the mechanism of responses of optical properties to band gap decreases. Moreover, the imaginary part of the dielectric constant, e 2 (ω), is expressed in Equation (3), and the real part, e 1 (ω), can be obtained from the imaginary part by employing the Kramer-Kronig transformation, as shown in Equation (4). The absorption spectra, η(ω) and L(ω), can be determined directly related to e 1 (ω) and e 2 (ω), as described in Equations (5) and (6).…”

Section: Optical Propertiesmentioning

confidence: 99%

“…[3] The tuning of the band gap of Co-doped ZnS from the ultraviolet to visible region exists with minimum optical loss due to the Co doping, making these materials suitable candidates for optoelectronic device fabrication. [4] Moreover, the mechanical properties of ZnS in both the B3 and B1 phases have been investigated to show that the ductility and elastic anisotropy clearly increase with pressure, except for the ductility of B1. [5] Additionally, when Cr is doped in double-wall nanotubes, both the static dielectric constants and static refractive index are increased, but the maximum values of the real and imaginary parts of the dielectric functions, the maximum extinction coefficients, the maximum refractive index and extinction coefficient decreased slightly, illustrating that the optical properties of ZnS nanotubes can be improved by metal doping.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Investigation of the Electronic Structures and Optical Properties of Zinc‐Blende ZnS Doped with Transition Metals From a First‐Principles Method

Lei

Gao

et al. 2018

Physica Status Solidi (b)

View full text Add to dashboard Cite

Based on first‐principles with the generalized gradient approximation (GGA) of the Perdew–Burke–Ernzerhof (PBE) form, the authors carry out systematic investigations regarding the electronic structures and optical properties of zinc‐blende (ZB) ZnS doped with six types of transition metals. The Cd‐doped system has greater structural stability with a lower formation energy of 0.526 eV compared to other systems. Additionally, the band structures of systems are employed to show the superior semiconductor capacity of Mo‐ and Pt‐doped systems with decreased band gaps (EG) of 0.978 eV and 0.843 eV, which are smaller than those of the pure system and others. Moreover, charge difference density maps show that the covalent properties of MoS and PtS bonds are enhanced by exposing the electron‐deficient region. Meantime, optical properties, including absorption and reflectivity spectra, dielectric constant, and loss function, are introduced to reveal that the absorption spectra curves reach the lowest absorption peak of 2.375 × 105 cm−1 at 7.227 eV for the Mo‐doped system, in which the system exhibits a relatively negative reflectivity spectrum and dielectric loss that is expected in the solar cell industry, predicting its broad scope of application prospects in the photoelectric and microelectronic device fields.

show abstract

First-principles evaluation of Co-doped ZnS and ZnSe ferromagnetic semiconductors

Cited by 84 publications

References 58 publications

Investigation of structural, elastic, thermophysical, magneto‐electronic, and transport properties of newly tailored Mn‐based Heuslers: A density functional theory study

Investigation of structural, elastic, thermophysical, magneto‐electronic, and transport properties of newly tailored Mn‐based Heuslers: A density functional theory study

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Investigation of the Electronic Structures and Optical Properties of Zinc‐Blende ZnS Doped with Transition Metals From a First‐Principles Method

Contact Info

Product

Resources

About