4.5 Article

The manganese effect on the magnetism and optical properties especially interband transitions of zinc sulphide

Journal

Publisher

ELSEVIER SCIENCE BV
DOI: 10.1016/j.physe.2016.07.023

Keywords

FP-LAPW; ZnS:Mn; Optical properties; Magnetic moments; LSDA plus U

Funding

  1. NATO project [SfP 984735]

Ask authors/readers for more resources

The electronic, magnetic and optical properties of Mn doped zinc sulphide (ZnS:Mn) were calculated with the FP-LAPW method by using the LSDA and LSDA+U approximations. The latter one is shown to be necessary to account for the strong electron correlation in the Mn 3d shell. With the increase of Mn2+ concentration, the band gap is decreased for the spin-up channel and increased for the spin-down channel. Furthermore, to calculate the correct exchange couplings d-d and sp-d of Mn-doped ZnS, we have applied the Hubbard U parameter on Mn-d states. The influence of this Hubbard U parameter on the optical, electronic and magnetic properties of ZnS:Mn is investigated. We found that U=6 eV gives good results for exchange couplings and optical properties close to the experimental ones. The magnetic coupling between neighboring Mn impurities in ZnS is found to be antiferromagnetic. (C) 2016 Elsevier B.V. All rights reserved.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.5
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

Article Materials Science, Multidisciplinary

Promising shape memory in NiCoMnZ (Z=Si, Ge and Sn) quaternary Heusler alloy from first principles

H. Abbassa, S. Meskine, A. Labdelli, S. Kacher, T. Belaroussi, B. Amrani

MATERIALS CHEMISTRY AND PHYSICS (2020)

Article Materials Science, Multidisciplinary

Robust half-metallicity in CoZrMnZ (Z = P, As and Sb) quaternary Heusler alloys

C. Abbes, S. Belbachir, H. Abbassa, S. Meskine, A. Boukra, A. Boukortt

Summary: In this study, various density functional theory methods were used to investigate the structural, elastic, electronic, and magnetic properties of CoZrMnZ (Z = P, As, Sb) quaternary Heusler alloys. The compounds were found to exhibit half-metallic behaviour, mechanical and dynamic stability, with potential for spintronic applications.

PHILOSOPHICAL MAGAZINE (2021)

Article Materials Science, Multidisciplinary

The effect of uniaxial stress on magneto-electronic properties and band Jahn-Teller distortion of Ni2MnGa Heusler alloy: an ab initio study

El Habib Abbes, Hamza Abbassa, Said Meskine, Abdesamed Benbedra, Abdelkader Boukortt

Summary: In this study, the electronic and magnetic properties of Ni2MnGa Heusler alloy were investigated using Density Functional Theory. The focus was on the structural transition between tetragonal and cubic structures and its influencing factors. Results show that the tetragonal phase is the ground state for Ni2MnGa at 0K, with the alloy exhibiting double possibility of phase transition under thermal effect and uniaxial stress.

PHILOSOPHICAL MAGAZINE (2022)

Article Materials Science, Multidisciplinary

Miniaturization and Optimization of a DC-DC Boost Converter for Photovoltaic Application by Designing an Integrated Dual-Layer Inductor Model

Mohammed Ridha Benzidane, Rabia Melati, Mansour Benyamina, Said Meskine, Pierre Spiteri, Abdelkader Boukortt, Tekkouk Adda Benattia

Summary: This study presents a detailed design of a dual-layer inductor structure for a DC-DC boost converter in photovoltaic applications, aiming for high efficiency and low losses. The research covers the impact of coil's conductor thickness, the gap effect study, and determination of the equivalent electrical circuit using transmission lines method.

TRANSACTIONS ON ELECTRICAL AND ELECTRONIC MATERIALS (2022)

Article Physics, Condensed Matter

First principles calculations of structural, electronic, magnetic and optical properties of Gd doped and Gd, Mn co-doped zinc blende CdS

H. Hedjar, S. Meskine, H. Bennacer, A. Boukortt, Y. Benaissa Chrif

Summary: The study shows that the magnetic properties of CdS can be altered by doping Gd and Mn, with CdS: (Gd, Mn) exhibiting a wider range of potential applications.

COMPUTATIONAL CONDENSED MATTER (2021)

Article Materials Science, Multidisciplinary

New insights into the piezoelectric, thermodynamic and thermoelectric properties of lead-free ferroelectric perovskite Na0.5Bi0.5TiO3 from Ab initio calculations

Oumkeltoum Mezilet, Abdenacer Assali, Said Meskine, Abdelkader Boukortt, M. S. Halati

Summary: Ab initio DFT calculations were used to investigate the properties of lead-free perovskite Na0.5Bi0.5TiO3 (NBT) crystals, including structural, electronic, elastic, piezoelectric, thermodynamic, and thermoelectric properties. The results showed that NBT crystals have good stability and excellent piezoelectric and thermoelectric performance, making them promising candidates for manufacturing high-performance piezoelectric devices and developing high-power thermoelectric generators.

MATERIALS TODAY COMMUNICATIONS (2022)

Article Physics, Condensed Matter

First-principles studies of electronic structure, magnetic and optical properties of rare-earth (RE= Sm, Eu, Gd, and Er) doped ZnS

H. Hedjar, S. Meskine, A. Boukortt, H. Bennacer, M. R. Benzidane

Summary: Theoretical study on RE-doped zinc sulphide in a zinc blende phase shows improved electronic, magnetic, and optical properties, with half-metallic behavior, stability, and redshift, while exhibiting broad absorption in the UV region. Doping with RE is a feasible method to enhance the material for optoelectronic and spintronic applications.

COMPUTATIONAL CONDENSED MATTER (2022)

Article Physics, Condensed Matter

First principles investigations of optoelectronic and magnetic properties of co-doped zinc sulphide by 3d and 4f elements

H. Hedjar, S. Meskine, A. Boukortt, H. Bennacer, A. Benaouad

Summary: In this study, the optoelectronic and magnetic properties of Co-doped and (Co, Sm) co-doped ZnS were investigated using density functional theory and first principles calculations. The results showed that co-doping increased the lattice parameter and improved the magnetic properties. ZnS: Co was found to be a semiconductor, while ZnS: (Co, Sm) exhibited half-metallic behavior in the visible region. The improved optical and magnetic properties make (Co, Sm) co-doped ZnS a promising candidate for future optoelectronic and spintronic devices.

COMPUTATIONAL CONDENSED MATTER (2022)

Article Physics, Applied

Influence of compressive uniaxial strain on the piezoelectric response of wurtzite crystals

Abdesamed Benbedra, Said Meskine, Abdelkader Boukortt, Roland Hayn, Hamza Abbassa

Summary: We conducted a computational study on the crystal structure and electric polarization of strained wurtzite III-V nitrides and II-VI oxides using density functional theory and the Berry phase method. The study aimed to investigate the effects of compressive uniaxial strain along the hexagonal c-axis on lattice parameters, piezoelectric polarization, and piezoelectric constant. Our results showed that imposing such strain enhanced the piezoelectric response, increasing both polarization and piezoelectric coefficient. The internal parameter of the wurtzite structure also increased with uniaxial strain, eventually resulting in a phase transition into a layered hexagonal structure. Furthermore, we discussed the enhanced piezoelectricity's physical origin, attributing it to a strong increase in the response of the internal parameter to strain.

JOURNAL OF PHYSICS D-APPLIED PHYSICS (2023)

Article Materials Science, Multidisciplinary

Thermoelectric Performance of n-type Filled Skutterudites RECo4Sb12 Using Rare Earths as Filler Atoms (RE=Nd,Sm,Eu,Yb)

Ahlam Benaouad, Said Meskine, Abdelkader Boukortt, Abdesamed Benbedra, Hadj Larbi Beklaouz

Summary: In this study, first-principles calculations based on density functional theory and the semi-classical Boltzmann method were performed to investigate the structural, mechanical, electronic, and thermoelectric properties of rare Earths filled skutterudites. The results show that these compounds are n-type semiconductors with high effective mass and narrow bandgap. The focus was on the effect of filler rare Earth elements on the thermoelectric response, and the computed properties in the temperature range from 400 K to 1000 K indicate that RE-filled skutterudites can achieve low thermal conductivity and high Seebeck coefficient, making them promising thermoelectric materials at high temperatures.

ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY (2023)

Article Engineering, Electrical & Electronic

Electronic structure, thermodynamics, and thermoelectric properties of YxAl1_xN semiconductor alloys for new promising optoelectronics and energy conversion: Ab Initio study

Oumkeltoum Mezilet, Abdenacer Assali, Salim Benaissa, Said Meskine, Abdelkader Boukortt, Loubna Chaabane

Summary: In this study, the structural, electronic, thermodynamic, and thermoelectric properties of wurtzite yttrium aluminum nitride (YxAl1-xN) semiconductor alloys were investigated. The results show that the lattice parameters and electronic structures of the alloy can be controlled by doping yttrium, and it has emission wavelengths in the ultraviolet spectrum. Moreover, the thermodynamic and electronic transport properties of the alloy were analyzed. Overall, wurtzite YxAl1-xN crystal is a promising candidate for potential applications in optoelectronics (UV) and future green energy systems.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2023)

Article Physics, Multidisciplinary

Structural, mechanical and thermodynamic stability of the CaIn intermetallic compound for promising hydrogen storage: ab-initio calculations

Khadidja Missoum, Said Meskine, Abdelkader Boukortt, Ahlam Benaouad, Nabila Mehtougui

Summary: This study investigates the structural, elastic, dynamical, mechanical, and thermodynamic properties of the binary intermetallic compound CaIn in different crystallographic phases using DFT calculations. The compound is found to be chemically and mechanically stable, with a brittle character. These findings suggest its potential applications as a hydrogen storage material and in various other fields.

PHYSICA SCRIPTA (2023)

Article Materials Science, Multidisciplinary

Polarization Properties of Wurtzite III-Nitride Alloys Using the Hexagonal Reference Structure

Abdesamed Benbedra, Said Meskine, Abdelkader Boukortt, Hamza Abbassa, El Habib Abbes

Summary: This study investigates the polarization properties of wurtzite III-nitride ternary alloys and quaternary alloy heterostructures using a layered-hexagonal structure as a reference. The results show a linear dependence of spontaneous and piezoelectric polarizations on alloy concentration, following Vegard's law. The research also demonstrates the possibility of designing heterostructures with no built-in electric fields, leading to high-efficiency optical devices. The simulation results are validated by comparing them with available theoretical and experimental data.

ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY (2023)

Article Materials Science, Multidisciplinary

First-principles investigation of magneto-electronic properties and band Jahn-Teller effects in NiCoMnSi1-xAlx quaternary Heusler

E. H. Abbes, H. Abbassa, S. Meskine, I. Bouhamou, A. Boukortt

Summary: In this study, ab initio calculations and density functional theory (DFT) calculations were used to investigate the electronic and magnetic properties of NiCoMnSi1-xAlx quaternary Heusler compounds. The results showed a structural transition from cubic to other forms as the concentration reached 0.50, which can be attributed to the Jahn-Teller effect. Additionally, it was found that the NiCoMnAl alloy exhibited 100% spin polarization and behaved as a half-metal at the Fermi level.

JOURNAL OF NEW TECHNOLOGY AND MATERIALS (2022)

Article Materials Science, Multidisciplinary

The effect of uniaxial stress on structural and electronic properties in half-heusler FeVSb: ab-initio study

B. Benchehida, H. Abbassa, S. Meskine, E. H. Abbes

Summary: This study investigates the structural, electronic, and optical properties of FeVSb, a half Heusler compound, under uniaxial and hydrostatic stress through first-principles calculations. The results show that FeVSb has a cubic structure as the ground state, but undergoes a structural phase transition under uniaxial stress. Furthermore, the uniaxial stress weakens the optical properties of the material.

JOURNAL OF NEW TECHNOLOGY AND MATERIALS (2022)

Article Nanoscience & Nanotechnology

Pump-probe response and four-wave mixing in quantum dot exciton-biexciton - metal nanoparticle hybrid

Spyridon G. Kosionis, Emmanuel Paspalakis

Summary: In this study, we theoretically investigate the pump-probe response and the four-wave mixing spectrum in a hybrid system composed of a semiconductor quantum dot and a spherical metal nanoparticle. Using a density matrix methodology, we calculate the absorption/gain, dispersion, and four-wave mixing spectra, and analyze their spectral characteristics. We also apply the metastate theory and the dressed-state picture to predict the positions of the spectral resonances.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Quantum entanglement in non-Hermitian Hubbard model

L. S. Lima

Summary: This study investigates quantum correlation and entanglement in the non-Hermitian Hubbard model. By analyzing quantum entanglement measures such as entanglement negativity and entropy, the effect of non-Hermitian imaginary hopping on the system is explored. It is found that in the large... limit, the non-Hermiticity reverses the behavior of the ground state energy and low-lying excitations.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Enhancement of electronic and thermoelectric properties of armchair bilayer graphene nanoribbons by chemical derivation and strain

Nam-Chol Ri, Chung-Sim Kim, Sang-Ryol Ri, Su-Il Ri

Summary: By decreasing the lattice thermal conductivity of GNR through chemical derivation and strain, enhancing the thermoelectric properties of the electron part can be an important method to approach PGEC. This paper proposes synthesized hybrid systems formed by chemical derivation in the middle parts of b-AGNRs, and investigates the band structures and thermoelectric properties of the electron part under different strains. The results show that the band gaps of the systems significantly increase under different strains.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Tuning the electronic heat capacity and thermal Schottky anomaly of monolayer β12-borophene via adsorbed gas molecules

Le T. T. Phuong, Tran Cong Phong

Summary: This study investigates the effects of gas molecules adsorbed on /312-borophene on its electronic heat capacity and thermal Schottky anomaly. The results show that the adsorbed gas molecules have different impacts on the electronic heat capacity, leading to the generation of various new energy levels.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Sensing property of TM (Ti, Mn, Mo) doped Janus WSSe monolayer upon vented gases of lithium-ion battery thermal runaway

Tianyan Jiang, Jie Fang, Wentao Zhang, Maoqiang Bi, Xi Chen, Junsheng Chen

Summary: This paper investigates the adsorption and sensing properties of transition metal-doped WSSe gas-sensitive devices towards H2, CO, and CO2 gases related to thermal runaway in Li-ion batteries using density functional theory. The results show that Ti, Mn, and Mo dopants preferentially bind to the S-surface of the WSSe monolayer, and all three monolayers exhibit significantly improved sensing characteristics, with chemisorption towards CO. Band structure analysis suggests that the Ti-WSSe monolayer has the potential to be used as a resistive CO detection sensor. Recovery time calculations indicate the reuse capabilities of the gas-sensitive devices. Mn-WSSe monolayer shows potential for H2 detection, while Mo-WSSe monolayer is more suitable for CO2 detection. This work lays the foundation for potential gas-sensitive applications of WSSe monolayer in thermal runaway scenarios, advancing research in gas sensing domains.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

The role of thermal vibrations in transformation of structure transition for sodium nitrate in a restricted geometry

Olga A. Alekseeva, Aleksandr A. Naberezhnov, Ekaterina Yu. Koroleva, Aleksandr Fokin

Summary: This study investigates the temperature dependence of crystal structure and dielectric response in a nanocomposite material containing porous glasses and embedded sodium nitrate. The results reveal a crossover point in the temperature dependence of the order parameter of the structural transition in sodium nitrate nanoparticles, as well as a decrease in activation energy of sodium ions hopping conductivity during heating.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Effects of electric and magnetic fields on Goos-Hänchen shifts in semi-Dirac systems

Lijun Cheng, Fang Cheng

Summary: This paper investigates the effects of electric and magnetic fields on the Goos-Hanchen (GH) shift in a semi-Dirac system. The results show that the magnitude and direction of the GH shift depend on various factors such as incidence angle, electric barrier height and width, and magnetic field. It is observed that there is a saltus step in GH shifts at the critical magnetic field, which decreases with increased potential barrier thickness. Additionally, the GH shift can be significantly enhanced by applying an electric field in the III region. These findings are important for the development of semi-Dirac based electronic devices.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Low-temperature carrier transport in magnetic field in sandwich-like graphene/Co nanoparticles/graphene structure

Alexander K. Fedotov, Uladzislaw E. Gumiennik, Julia A. Fedotova, Janusz Przewoznik, Czeslaw Kapusta

Summary: The study conducted an improved analysis of carrier transport in single-layer graphene and hybrid structures, showing the coexistence of negative and positive contributions in magnetoresistive effect. Various models were used to analyze the dependences on temperature and magnetic field, providing insights into the behavior of electrical resistance in the structures.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Optoelectronic behaviour of the liquid crystals doped quantum dots in laser standing evanescent wave fields

Xuhui Peng, Tao Chen, Ruotong Chen, Shizheng Chen, Qing Zhao, Xiaoping Huang

Summary: In this study, a novel method was proposed to design and fabricate optoelectronic devices with highly precise controlled photorefractive liquid crystal structures. By utilizing quantum dots and electric tuning, a regular periodic grating was formed in a quantum dot-doped liquid crystal volume illuminated by a laser standing evanescent wave field. The obtained optical diffraction pattern showed equally spaced light spots and high diffraction efficiency, indicating a significant change in the refractive index of the nanostructured device.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Tunable antiresonance, Fano interference, and negative differential conductance in serially-coupled vibrating molecular

Kai-Hua Yang, Xiao-Hui Liang, Huai-Yu Wang, Yi-Fan Wu, Qian-Qian Yang

Summary: In this work, a theoretical model is proposed to achieve the controllability of quantum interference and decoherence. The effects of intralead Coulomb interaction, interdot tunneling, and electron-phonon interactions on differential conductance are investigated. The results show the appearance of destructive interference, Fano interference, and negative differential conductance in strong dot-lead tunneling regions, while a characteristic pattern of positive and negative differential conductances appears in the weak dot-lead tunneling regime.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Porous double-channel α-Fe2O3/SnO2 heterostructures with multiple electronic transmission routes for the enhanced N,N-dimethylformamide gas-sensing performance

Xueying Wang, Qian Ma, Qi Zhang, Yi Wang, Lingyu Li, Dongheng Zhao, Zhiqiang Liu

Summary: Porous double-channel alpha-Fe2O3/SnO2 heterostructures with tunable surface/interface transport mechanism were successfully fabricated by electrospinning and calcination. These heterostructures exhibited a large specific surface area, providing more active sites and enhanced adsorption capacity. The optimal composite materials showed the highest response value and the fastest response/recovery times to DMF, along with good cycling performance, long-term stability, and high gas selectivity.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Phonon scattering channel and electrical transport of graphene induced by the anharmonic phonon renormalization

Donglin Guo, Zhengmeng Xu, Chunhong Li, Kejian Li, Bin Shao, Xianfu Luo, Jianchun Sun, Yilong Ma

Summary: Using full electron-phonon interactions and the Boltzmann transport equation, this study investigates the phonon scattering channel and electrical properties of graphene under anharmonic phonon renormalization (APRN). The results show that the APRN reduces the phonon frequency and three-phonon phase space with increasing temperature, affecting the acoustic branch more than the optical branch. The thermal conductivity of graphene decreases after considering three- and four-phonon scattering, and the primary scattering channels are identified. Furthermore, the APRN increases the strength of electron-phonon coupling and leads to an increase in n-type electric resistance at room temperature.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Broadband photodetectors with enhanced performance in UV-Vis-NIR band based on PbS quantum dots /ZnO film heterostructure

Hongping Zhao, Man Zhao, Dayong Jiang

Summary: The study proposes a broadband photodetector with high response, high sensitivity, and controllable band by integrating quantum dots and highly conductive materials. The PD composed of ZnO film/PbS quantum dots heterostructure shows excellent photoresponse performance in the UV-Vis-NIR range, with the peak responsivity increased by 550%, accompanied by significant red shift, faster response, and recovery speed. By using RF magnetron sputtering to prepare ultra-thin ZnO film, the impact of PbS quantum dots on the photoelectric properties of ZnO film is comprehensively and systematically discussed.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Half-metallic state of two-dimensional InO induced by a gate voltage

Ye Xuan Meng, Liwei Jiang, Yisong Zheng

Summary: Manipulating magnetism by electrical means is an effective method for realizing ultra-low power spintronic-integrated circuits. In this study, it is demonstrated that the two-dimensional semiconductor material InO monolayer can be tuned to a half-metallic state by applying a gate voltage, providing theoretical guidance for adjusting two-dimensional magnetic semiconductors.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)

Article Nanoscience & Nanotechnology

Confinement shape effects on binding energy, transition energy, and oscillator strength of a D0 impurity in a quantum dot in the presence of spin-orbit interactions

Anusha Kachu, Aalu Boda

Summary: In this research, we investigated the impact of confinement nature on a neutral hydrogenic donor impurity in a quantum dot. The study demonstrated intriguing behavior in response to changes in potential shape, quantum dot parameters, and spin-orbit coupling strengths. The findings provide valuable insights into the fundamental physics of quantum dots and impurities and can aid in the design and optimization of QD-based technologies.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2024)