• Korean Journal of Materials Research
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• v.30 no.12
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• pp.666-671
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• 2020

The electronic structure and magnetic properties of chalcopyrite (CH) AlGaAs2 with dopant Mn at 3.125 and 6.25 % concentrations are investigated using first-principles calculations. The CH AlGaAs2 alloy is a p-type semiconductor with a small band-gap. The AlGaAs2:Mn shows that the ferromagnetic (FM) state is the most energetically favorable one. The Mn-doped AlGaAs2 exhibits FM and strong half-metallic ground states.The spin polarized Al(Ga,Mn)As2 state (Al-rich system) is more stable than the (Al,Mn)GaAs2 state (Ga-rich system), which has a magnetic moment of 3.82mB/Mn. The interaction between Mn-3d and As-4p states at the Fermi level dominates the other states.The states at the Fermi level are mainlyAs-4p electrons, which mediate strong interaction between the Mn-3d and As-4p states. It is noticeable that the FM ordering of dopant Mn with high magnetic moment originates from the As(4p)-Mn(3d)-As(4p) hybridization, which is attributed to the partially unfilled As-4pbands. The high FM moment of Mn is due to the double-exchange mechanism mediated by valence-band holes.

• Science of Emotion and Sensibility
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• v.7 no.3
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• pp.1-6
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• 2004

The algorithm developed in this paper allows us to generate or synthesize a large amount of data sets using only a small amount of signal features obtained from the original data set. Because the simulated density profiles of yarns retain the original features without a significant loss of information on the location of imperfections, the resulting fabric images are likely to resemble the original images. The data expansion system developed could generate a large area of fabric images by combining the Monte Carlo simulation and the wavelet sub-band exchange algorithm developed. The system has proven effective for simulating realistic fabric images by retaining the location of imperfections such as neps, thin and thick places.

• Journal of the Semiconductor & Display Technology
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• v.19 no.3
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• pp.49-54
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• 2020

We studied the electronic and magnetic properties for the Mn-doped chalcopyrite (CH) AlAs, GaAs, and AlGaAs₂ semiconductor by using the first-principles calculations. The chalcopyrite AlGaP₂, AlGaAsP, and AlGaAs₂ compounds have a semiconductor characters with a small band-gap. The interaction between Mn-3d and As-4p states at the Fermi level dominate rather than the other states. The ferromagnetic ordering of dopant Mn with high magnetic moment is induced due to the Mn(3d)-As(4p) strong coupling, which is attributed by the partially filled As-4p bands. The holes are mediated with keeping their 3d-electrons, therefore the ferromagnetic state is stabilized by this double-exchange mechanism. We noted that the ferromagnetic state with high magnetic moment is originated from the hybridized As(4p)-Mn(3d)-As(4p) interaction mediated by the holes-carrier.

• Journal of the Semiconductor & Display Technology
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• v.20 no.1
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• pp.12-17
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• 2021

The electronic and magnetic properties for Mn-adsorbed on the chalcopyrite (CH) AlGaP2 semiconductor are investigated by using first-principles FPLMTO method. The clean CH-AlGaP2 without adsorbed Mn is a p-type semiconductor with a direct band-gap. The Mn-adsorbed CH-AlGaP2 exhibits the ferromagnetic state. It is more energetically stable than the other magnetic ones. The interstitial site on P-terminated surface is more energetically favorable one than the Al/Ga-terminated surface, or the other adsorbing sites. In the case of Mn-adsorbed Al/Ga-terminated surface, it is induced a strong coupling between Mn-3d and neighboring P-3p electrons. The holes of partially unoccupied minority Mn-3d state and majority (or minority) Al-3p or P-3p state are induced. Thus a high magnetic moment of Mn is sustained by holes-mediated double-exchange coupling. It is noticeable that the semiconducting and half-metallic characteristics of CH-AlGaP2:Mn thin film is disappeared.

• Electronic Materials Letters
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• v.14 no.6
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• pp.733-738
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• 2018

Undoped and Mn-doped $In_2O_3$ films were prepared by radiofrequency magnetron sputtering technique. The effects of Mn doping on the structural and optical properties of as-prepared films were investigated using X-ray diffraction, X-ray photoelectron spectroscopy and ultraviolet-visible spectroscopy. Mn doping can enhance the intensity of (222) peak in Mn-doped $In_2O_3$ thin film, indicating Mn dopant promotes preferred orientation of crystal growth along (222) plane. XPS analyses revealed that the doped Mn ions exist at + 2 oxidation states, substituting for the $In^{3+}$ sites in the $In_2O_3$ lattice. UV-Vis measurements show that the optical band gap $E_g$ decreases from 3.33 to 2.87 eV with Mn doping in $In_2O_3$, implying an increasing sp-d exchange interaction in the film. Our work demonstrates a practical means to manipulate the band gap energy of $In_2O_3$ thin film via Mn impurity doping, and significantly improves the photoelectrochemical activity.

• Korean Journal of Materials Research
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• v.31 no.9
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• pp.496-501
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• 2021

Metal halide perovskite nanocrystals, due to their high absorption coefficient, high diffusion length, and photoluminescence quantum yield, have received significant attention in the fields of optoelectronic applications such as highly efficient photovoltaic cells and narrow-line-width light emitting diodes. Their energy band structure can be controlled via chemical exchange of the halide anion or monovalent cations in the perovskite nanocrystals. Recently, it has been demonstrated that chemical exfoliation of the halide perovskite crystal structure can be achieved by addition of organic ligands such as n-octylamine during the synthetic process. In this study, we systematically investigated the quantum confinement effect of methylammonium lead bromide (CH₃NH₃PbBr₃, MAPbBr₃) nanocrystals by precise control of the crystal thickness via chemical exfoliation using n-octylammonium bromide (OABr). We found that the crystalline thickness consistently decreases with increasing amounts of OABr, which has a larger ionic radius than that of CH₃NH₃⁺ ions. In particular, a significant quantum confinement effect is observed when the amounts of OABr are higher than 60 %, which exhibited a blue-shifted PL emission (~ 100 nm) as well as an increase of energy bandgap (~ 1.53 eV).

• Journal of Magnetics
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• v.20 no.4
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• pp.331-335
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• 2015

The ferromagnetic and electronic structure for the $Al_xGa_{1-x}P$ and Mn-doped $AlGaP_2$ was studied by using the self-consistent full-potential linear muffin-tin orbital method. The lattice parameters of un-doped $Al_xGa_{1-x}P$ (x = 0.25, 0.5, and 0.75) were optimized. The band-structure and the density of states of Mn-doped $AlGaP_2$ with or without the vacancy were investigated in detail. The P-3p states at the Fermi level dominate rather than the other states. Thus a strong interaction between the Mn-3d and P-3p states is formed. The ferromagnetic ordering of dopant Mn with high magnetic moment is induced due to the (Mn-3d)-(P-3p)-(Mn-3d) hybridization, which is attributed by the partially filled P-3p bands. The holes are mediated with keeping their 3d-characters, therefore the ferromagnetic state is stabilized by this double-exchange mechanism.

• Journal of Magnetics
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• v.11 no.1
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• pp.12-15
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• 2006

Magnetic and electronic properties of reduced rutile titanium dioxide $(TiO_{2-\delta})$ thin films doped by Mn have been investigated. The present sol-gel-grown semiconducting $TiO_{2-\delta}:Mn$ films exhibit a ferromagnetic behavior at room temperature for a limited range of Mn content. The Mn-doped films have p-type electrical conductivity with the carrier concentration near $10^{19}\;cm^{-3}$. The observed room-temperature ferromagnetism is believed to be intrinsic but not related to free carriers such as holes. Oxygen vacancies are likely to contribute to the room-temperature ferromagnetism-trapped carriers in oxygen vacancies can mediate a ferromagnetic coupling between neighboring $Mn^{+3}$ ions. The energy band-gap change due to the Mn doping measured by spectroscopic ellipsometry exhibits a red-shift compared to that of the undoped sample at low Mn content. It is explainable in terms of strong spin-exchange interactions between Mn ion and the carrier.

• Journal of the Semiconductor & Display Technology
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• v.21 no.1
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• pp.5-11
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• 2022

Despite the increasing importance of manufacturing and application R&D for ultrapure deionized water and electrolyzed ion water, various and systematic studies have not been conducted until now. In this study, the electrostatic discharge (ESD) behavior of electrolyzed ion water using a proton exchange membrane(PEM) was evaluated according to the type, flow rate, and bubble of electrolyzed ion water. In addition, by observing that Oxidation Reduction Potential (ORP) value returns to the unique value of electrolyzed ion water after electrostatic discharge, the possibility of two types of ions participating in electrostatic discharge ((H₂O)_n⁺ (assumed)) and ions for maintaining the characteristics of electrolyzed water could be inferred. In order to confirm the chemical structure and characteristics of the cations, in-depth research related to water molecular orbital energy or band gap should be followed.

• Nuclear Engineering and Technology
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• v.53 no.2
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• pp.592-602
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• 2021

Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamic stability and report on the structural, electronic and magnetic properties of new silicon-doped cubic ternary thorium phosphides ThSi_xP_1-x (x = 0, 0.25, 0.5, 0.75 and 1). The first-principles density functional theory procedure was adopted within full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential terms were treated within Generalized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence can be synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density of states, electronic band structure and spin magnetic moments of the compounds revealed considerable correlation to the Si substitution for P and the relative Si/P doping concentration. The electronic and magnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. The main orbital contribution to the Fermi level arises from the hybridization of Th(6d+5f) and (Si+P)3p states. Reported results may have potential implications with regard to both fundamental point of view and technological prospects such as fuel materials for clean nuclear energy.