Strain-tunable electronic properties and optical properties of Hf2CO2 MXene

Two-dimensional materials have been extensively applied because of their unusual electronic, mechanical, and optical properties. In this paper, the electronic structure and optical properties of Hf₂CO₂ MXene under biaxial and uniaxial strains are investigated by the Heys-Scuseria-Ernzerhof (HSE06) method. Monolayer Hf₂CO₂ can sustain stress up to 6.453 N/M for biaxial strain and 3.072 N/M for uniaxial strain. Monolayer Hf₂CO₂ undergoes the transition from semiconductor to metal under −12% strain whether it is under biaxial or uniaxial strain. With the increasing biaxial compressive strain, the blue shift of Hf-d, O-p, and C-p orbitals in valence band maximum results in the metallization of monolayer Hf₂CO₂, while the red shift of Hf-d and O-p orbitals in conduction band minimum results in the metallization of monolayer Hf₂CO₂ with increasing uniaxial compressive strain. The analysis of optical properties indicates that uniaxial strain weakens the reflectivity and refractive index of monolayer Hf₂CO₂ in the visible-light range. In addition, the effective mass and the charge distribution under biaxial and uniaxial strains are also explored.     

Studies on magnetocapacitance,dielectric, ferroelectric,and magnetic properties of microwave sintered (1-x) (Ba0.8Sr0.2TiO3) - x (Co0.9Ni0.1Fe2O4) multiferroic composite

Present paper reports the synthesis of multiferroic composite (1-x) [Ba_0.8Sr_0.2Ti)O₃]-x[Co_0.9Ni_0.1Fe₂O₄] were x = 0.1, 0.2, 0.3 and 0.4. Both phases of the composite i.e. ferroelectric (BST) and ferrite (CNFO) are synthesized via hydroxide co-precipitation method followed by microwave sintering technique at 1100 °C. These composites were characterized for their structural, microstructural, dielectric analysis, magnetodielectric (MD) effect and ferroelectric properties. Presence of both the phases ferroelectric (BST) and ferromagnetic (CNFO) are confirmed by the x-ray diffraction and scanning electron microscopic analysis. Maxwell-Wagner type dielectric dispersion is observed in frequency dependent dielectric measurement. Temperature-dependent dielectric properties were measured from 25 °C to 500 °C at various applied frequencies. Ferroelectric behavior in the composites was confirmed by the polarization vs. Electric field analysis. The magnetodielectric effect was studied in the presence of applied magnetic field from 0 to 1 Tesla. Magnetocapacitance (%) increases with increase in the ferrite concentration in the ferroelectric phase. The maximum percentage of magnetocapacitance is observed in 60BST-40CNFO composite which is MC = 30% at the frequency 1 KHz with the applied magnetic field is 1-Tesla. Room temperature magnetic hysteresis loops show an increase in saturation magnetization (Ms) with an increase in ferrite concentration.     

Ab-initio study of electronic,optical, thermal,and transport properties of Cr4AlB6

Theoretical investigation of different physical parameters of Cr₄AlB₆ have been done within the framework of density functional theory. Cr₄AlB₆ is a no band gap material. Its Cr-3d states contributes the most at the Fermi level. Thermal properties are investigated using quasi-harmonic Debye model as implemented in Gibbs code for different values of pressure and temperature. Study of transport property suggests that its electrical conductivity increases nonlinearly with increase in temperature but the relative change in its value is very low whereas its thermal conductivity increases linearly with the increase in temperature and relative increase in thermal conductivity is very high. The behavior of Cr₄AlB₆ is anisotropic and property is ceramic. It has potential applications in making ceramic capacitors. Its reflectivity is high in low energy region. It suggests that material can be used as coating material for far-infrared radiation. Study of the transport property suggests that because of very high value of thermal conductivity, it can be used for heat sink applications.     

Investigation on the stability,electronic, optical,and mechanical properties of novel calcium carbonate hydrates via first-principles calculations

Calcium carbonate (CaCO₃) is an inorganic compound which is widely used in industry, chemistry, construction, ocean acidification, and biomineralization due to its rich constituent on earth and excellent performance, in which calcium carbonate hydrates are important systems. In Zou et al's work (Science, 2019, 363, 396-400), they found a novel calcium carbonate hemihydrate phase, but the structural stability, optical, and mechanical properties have not been studied. In this work, the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates were investigated by using the first-principles calculations using density functional theory. CaCO₃·xH₂O (x = 1/2, 1 and 6) are determined dynamically stable phases by phonon spectrum, but the Gibbs energy of reaction of CaCO₃·1/2H₂O is higher than other calcium carbonate hydrates. That is why CaCO₃·1/2H₂O is hard to synthesize in the experiments. In addition, the optical and mechanical properties of CaCO₃·xH₂O (x = 1/2, 1 and 6) are expounded in detail. It shows that the CaCO₃·1/2H₂O has the largest bulk modulus, shear modulus, and Young's modulus with the values 60.51 GPa, 36.56 GPa, and 91.28 GPa. This work will provide guidance for experiments and its applications, such as biomineralization, geology, and industrial processes.     

Synthesis,structure and magnetic properties of ultra-high purity CrO2 prepared under high O2-gas pressure

Ultra-high purity CrO₂ was prepared by decomposing CrO₃ in O₂ with gas pressures up to 40 MPa, which were maintained throughout the decomposition process of CrO₃ to prevent the formation of any other phases of chromium oxides. Our method is different from the traditional methods that start from or under ambient pressures. The high oxygen pressure makes the meta-stable CrO₂ stable from the initial stage of preparation. As a result, the purity of the as-prepared CrO₂ is improved, and this has been further proved by the highest magnetization of the samples. The as-prepared CrO₂ particles show very large grains with flat surfaces, octagonal cross-section, and straight edges, owing to the high mobility of Cr ions in CrO₂ at temperatures above its melting point. The lattice parameters of CrO₂ are a = 4.4176 Å and c = 2.9144 Å. The maximum value of the magnetic entropy change of the high purity CrO₂ particles is ∼2.83 J/kg·K for an applied field of 1.5 T. The preparation of pure CrO₂ is important for studying its intrinsic properties and for applications in spintronic devices.     

First-principles investigation of structural,electronic, and optical properties of transition metal-doped C40 CrSi2

Although CrSi₂ silicide is an attractive advanced functional material, the improvement of electronic and optical properties is still a challenge for its applications. Here, we apply the first-principles calculations to investigate the influence of transition metals (TMs) on the electronic and optical properties of C40 CrSi₂ silicide. Five possible TMs, Ti, V, Pd, Ag, and Pt, are considered in detail. The calculated results show that the additive metals Ti, V, Pd, and Pt are thermodynamically stable in C40 CrSi₂ because the calculated impurity formation energy of TM-doped C40 CrSi₂ is lower than zero. In particular, the V dopant is more thermodynamically stable than that of the other TMs. The calculated electronic structure shows that the band gap of C40 CrSi₂ is 0.391 eV, which is in good agreement with the other results. In particular, the additive TMs improve the electronic properties of C40 CrSi₂ due to the role of the d-state of TMs. Naturally, the additive TMs result in band migration (Cr-3d state and Si-3p state) from the valence band to the conduction band. Interestingly, the additive TMs lead to a red shift for optical adsorption of C40 CrSi₂ silicide.     

Electrical resistivity, optical and magnetic properties of the layered oxyselenide SmCuOSe

The electrical and magnetic properties of the tetragonal phase SmCuOSe are reported as a function of the temperature. The optical properties were studied by means of diffuse reflectance spectrum in the UV-Vis range. The electrical resistivity measurements as well as diffuse reflectance spectrum show that SmCuOSe is a semiconductor with an optical band gap (E_g) of 2.6 eV. In this phase, Cu is at its monovalent oxidation state and, as such, it does not contribute to the total magnetic moment, whereas Sm is in its 3+ oxidation state, with a large VanVleck contribution due to the admixture of the fundamental state with higher energy levels.     

Fabrication,characterization and X-band microwave absorption properties of PAni/Fe3O4/PVA nanofiber composites materials

This work presents a study of microwave absorption properties of PAni/Fe₃O₄/PVA nanofiber composites with different ratio of Fe₃O₄ nanoparticles. The morphology of the composites nanofibers study by Field Emission Scanning Electron Microscopes (FESEM) and Transmission Electron Microscope (TEM) showed that the low content of Fe₃O₄ nanoparticles presence in the composites nanofibers indicates very much uniform surface, in the composites nanofiber without many bends, but some bends develop at higher content of Fe₃O₄ nanoparticles as indicated in the TEM image. Image-J software was used to further investigate the diameter of the composites nanofiber and found to be in the range of 152 to 195 nm. The nanofiber composites show excellent electric and magnetic properties and therefore vary with the addition of Fe₃O₄ nanoparticles in the composites nanofiber. In addition the PAni/Fe₃O₄/PVA composites nanofibers were further characterized by X-ray diffraction spectra (XRD) and Four Transformation infrared spectra (FTIR). The XRD pattern shows the presence of PAni nanotubes containing Fe₃O₄ nanoparticles by indicating peaks at 23.4⁰ and 35.43⁰ which was further supported by FTIR analysis. Microwave vector network analyzers (MVNA) were used to estimate the microwave absorption properties of the composites nanofibers. The absorption parameters was found to be −6.4 dB at 12.9 GHz within the range of X-band microwave absorption frequency, this reflection loss is attributed to the multiple absorption mechanisms as a result of the improved of impedance matching between dielectric and magnetic loss of the absorbent materials demonstrating that these materials can be used as protective material for electromagnetic radiation.     

Optical,thermal, and magnetic properties of a microporous fluorinated iron phosphate: (H3O)2[Fe4(H2O)2F4(PO4)2(HPO4)2](H2O)

The non-centrosymmetric microporous fluorinated iron phosphate, (H₃O)₂[Fe₄(H₂O)₂F₄(PO₄)₂(HPO₄)₂](H₂O), is endowed with properties. In fact, the thermogravimetric analysis study shows a mass loss evolution as a temperature function. The optical study was also examined by UV–vis absorption. The magnetic results reveal the appearance of a ferromagnetic behavior at low temperature (Tc = 11.64 K).     

Structural, optical, and magnetic properties of Mn-doped ZnO thin film

The Zn(1-x)Mn(x)O (x = 0, 0.16, and 0.25) thin films were grown on fused quartz substrates by reactive magnetron cosputtering. X-ray-diffraction measurement revealed that all the films were single phase and had wurtzite structure with c-axis orientation. As Mn concentration increased in the Zn(1-x)Mn(x)O films, the c-axis lattice constant and band-gap energy increased gradually. In Raman-scattering studies, an additional Mn-related vibration mode appeared at 520 cm(-1). E(2H) phonon line of Zn(1-x)Mn(x)O alloy was broadened asymmetrically and redshifted as a result of microscopic structural disorder induced by Mn(2+) random substitution. The Zn(0.84)Mn(0.16)O film exhibited a ferromagnetic characteristic with a Curie temperature of approximately 62 K. However, with increasing Mn concentration to 25 at. %, ferromagnetism disappeared due to the enhanced antiferromagnetic superexchange interactions between neighboring Mn(2+) ions.     

Elucidating linear and nonlinear optical properties of defect chalcopyrite compounds ZnX2Te4 (X=Al,Ga, In) from electronic transitions

We presented a theoretical study of electronic band structure of three compounds ZnAl₂Te₄, ZnGa₂Te₄ and ZnIn₂Te₄ using pseudo potential method within density functional theory. Calculated band structures show that all band gaps are direct with at Γ with values of 1.639eV for ZnAl₂Te₄, 1.026eV for ZnGa₂Te₄and 0.836eV ZnIn₂Te₄. The linear properties based on dielectric function and non-linear optical properties based on second harmonic generation (SHG) were computed. The origin of four critical points (peaks) determined from the second derivative of the imaginary part of the dielectric function is elucidated. The use of individual k-points and individual combination of valence and conduction bands dependent matrix of the dielectric function and the nonlinear optical susceptibility allowed to a precise determination of inter band optical transitions. Indeed, inter-band analysis shows the high intensity of non-linear effect compared to linear effect. Moreover, non-linear inter-band optical transitions involve lower valence bands and higher conduction bands.     

Tuning the optical and electronic properties of 4,8-disubstituted benzobisoxazoles via alkyne substitution

In an effort to design new electron-deficient building blocks for the synthesis of conjugated materials, a series of new trans-benzobisoxazoles bearing halogen or alkynyl substituents at the 4,8-positions was synthesized. Additionally, the impact of these modifications on the optical and electronic properties was investigated. Theoretical calculations predicted that the incorporation of various alkynes can be used to tune the energy levels and band gaps of these small molecules. The targeted 4,8-disubstituted benzobisoxazoles were easily prepared in good yields using a two-step reaction sequence: Lewis acid catalyzed orthoester cyclization followed by Sonogashira cross-coupling. The experimentally determined HOMO values for these 4,8-disubstituted benzobisoxazoles ranged from -4.97 to -6.20 eV and showed reasonable correlation to the theoretically predicted values, with a percent deviation that ranged from 2.4-12.8%. However, the deviation between actual and predicted HOMO values was reduced to less than 3.5% when the theoretical values were extrapolated to the long-chain limit and compared to copolymers containing the 4,8-disubstituted benzobisoxazoles. Collectively, these results indicate that these 4,8-disubstituted trans-benzobisoxazoles can be used for the synthesis of new conjugated materials with electronic properties that are variable and predictable.     

Insight into the electronic,optical, thermodynamic,and thermoelectric properties of novel chalcogenides: An ab initio study

Ternary chalcogenides with direct band gaps are remarkable for being used in many optoelectronic applications. We investigated for structural, electronic, optical, and transport characteristics of new Ba₂CdCh₃ (Ch = S, Se, Te) semiconductors using the full-potential linearized augmented plane wave (FP-LAPW) approach. The band structures of these compounds confirm a direct type of band gap. The phonon dispersion plots along with the predicted negative formation energies suggest these compounds to be thermodynamically stable. Additionally, important optical characteristics were computed and thoroughly explained. The different ELF spectra were calculated in which strong peak correlate precisely with plasma resonance. Moreover, we also explored the thermodynamic characteristics of the ternary systems by employing the quasi-harmonic Debye model. These compounds were also suitable for thermoelectric applications based on the detailed discussion of the computed significant thermoelectric properties. In general, the advancement of various and promising semiconducting devices and their applications will be supported by the present study.     

Improved magnetic properties of self-composite SrFe12O19 powder prepared by Fe3O4 nanoparticles

Sintered polycrystalline strontium hexaferrite, which is one of the most widely used permanent magnetic materials, has been applied in many areas such as electrical and mechanical transductor devices. Improving the coercivity (H_cJ) of M-type strontium hexaferrite with a nominal composition SrFe₁₂O₁₉ (SrM) plays an essential role to adapt to many modern applications, but is limited by the process and purity of raw materials. In this work, we prepared SrM powders with different iron resources, sintering temperatures, and Fe/Sr atom ratios. It was found that using Fe₃O₄ nanoparticles with a Fe/Sr atom ratio of 12 at 1100 °C performed the self-composites with 70% nano-size and 30% micro-size, which had the best performance. The coercivity reaches 348.9 kA/m, which is improved compared to pure SrM obtained by other iron resources in the solid-state method. This process shows a unique formation mechanism and the resulting self-composite microstructure eventually causes enhancement in the properties, which provides a new way for high-performance hexaferrites.     

Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium-copper clusters

The structural, electronic, bonding, magnetic, and optical properties of bimetallic [Cu(n)Ru(m)](+/0/-) (n + m ≤ 3; n, m = 0-3) clusters were computed in the framework of the density functional theory (DFT) and time-dependent DFT (TD-DFT) using the full-range PBE0 nonlocal hybrid GGA functional combined with the Def2-QZVPP basis sets. Several low-lying states have been investigated and the stability of the ground state spinomers was estimated with respect to all possible fragmentation schemes. Molecular orbital and population analysis schemes along with computed electronic parameters illustrated the details of the bonding mechanisms in the [Cu(n Ru(m)](+/0/-) clusters. The TD-DFT computed UV-visible absorption spectra of the bimetallic clusters have been fully analyzed and assignments of all principal electronic transitions were made and interpreted in terms of contribution from specific molecular orbital excitations.     

Lu掺杂AlN的电子结构和光学性质的第一性原理研究

为了探索AlN在光电器件中的潜在应用,采用第一性原理计算了不同Lu掺杂浓度(以原子分数x表示)的AlN(Al_1-xLu_xN)的电子结构和光学性质。研究结果表明,Al_1-xLu_xN的超胞体积随着Lu掺杂浓度的增加而增加,而带隙则相反。Al_1-xLu_xN的静态介电常数在低能区随掺杂浓度的提高而提高,随后逐渐趋向一致。随着Lu掺杂浓度的增加,反射率和吸收系数的峰值强度降低,峰值向较低能量方向移动。Al_1-xLu_xN的能量损失光谱表现出明显的等离子体振荡特性,且峰值低于本征AlN。Al_1-xLu_xN的光电导率在低能区随能量的增加而急剧增加。     

Lu掺杂AlN的电子结构和光学性质的第一性原理研究

为了探索 AlN在光电器件中的潜在应用,采用第一性原理计算了不同 Lu掺杂浓度(以原子分数 x表示)的 AlN(Al_1-xLu_xN)的电子结构和光学性质。研究结果表明,Al_1-xLu_xN的超胞体积随着Lu掺杂浓度的增加而增加,而带隙则相反。Al_1-xLu_xN的静态介电常数在低能区随掺杂浓度的提高而提高,随后逐渐趋向一致。随着Lu掺杂浓度的增加,反射率和吸收系数的峰值强度降低,峰值向较低能量方向移动。Al_1-xLu_xN的能量损失光谱表现出明显的等离子体振荡特性,且峰值低于本征AlN。Al_1-xLu_xN的光电导率在低能区随能量的增加而急剧增加。     

Preparation,characterization and magnetic properties of the BaFe12O19 @ chitosan composites

The BaFe₁₂O₁₉ @ chitosan composites are synthesized by the crosslinking reaction through chitosan and glutaraldehyde onto the surface of BaFe₁₂O₁₉. The structures of the samples were characterized by Fourier transform infrared spectroscopy and X-ray diffraction. The shape and size were observed by scanning electron microscopy and transmission electron microscopy. These results showed that chitosan has been decorated onto the surface of BaFe₁₂O₁₉, and the chitosan-glutaraldehyde Schiff-base composites have also been formed within the chitosan layers. Then, the magnetic properties of the samples were tested with the vibrating sample magnetometer. The magnetic saturation (M_S), residual magnetization (M_r) and coercive force (H_c) values of the BaFe₁₂O₁₉ @ chitosan Schiff-base composite have achieved 44.94 emu/g, 27.82 emu/g and 3580.7 Oe, respectively. Compared with single BaFe₁₂O₁₉, the M_S, and M_r of the BaFe₁₂O₁₉ @ chitosan composites decreases 12.31 emu/g and 8.58 emu/g, respectively. Finally, based on the experimental results, the probable formation mechanism of this composite has been investigated.     

CH2,NH,and O heteroatom substitution effects on the electronic,optical,and charge transport properties of a 2,1,3-benzothiadiazole-based derivative:Insights from theory

A set of CH2-,NH-,and O-substituted 2,1,3-benzothiadiazole(BTD)-based derivatives have been investigated theoretically in order to explore their electronic,optical,and charge transport properties.The calculation results show that the electronic and optical properties of the pristine molecule can be easily tuned through changing the S substituent in the central aromatic ring.Based on the calculated maximum emission wavelength,we predict that CH2-,NH-,and O-substituted BTD-based derivatives could be used as red,green,and orange light-emitting materials,respectively.After CH2-,NH-or O-substitution,the oscillator strengths of the emission spectra are enhanced with respect to that of the pristine molecule,implying that these compounds have larger fluorescence intensity.Finally,it can be deduced that CH2-,NH-,and O-substituted BTD-based derivatives may act as hole transport materials in organic light-emitting diodes.