Plug and Play Electrodeposition Cell: A Case Study of Bismuth Ferrite Thin Films for Photoelectrochemical Water Splitting

In the present study, we designed and fabricated cost-effective miniaturized versatile electrochemical deposition cell, which is found to be at par performance as compared with conventional electrodeposition techniques. A case study is being undertaken for the electrodeposition of varied thickness of bismuth ferrite (BiFeO3) films on FTO glass substrates. X-ray diffraction (XRD) patterns confirms the structural perovskite phase of BiFeO3 (BFO). UV-Visible absorption spectra and Tauc plot of BFO estimates the direct band gap which lies between 1.9 to 2.1 eV. The properties of bismuth ferrite crystal system such as electronic band structure and density of states (DOS) are investigated theoretically. Photoelectrochemical (PEC) water splitting application is carried out to investigate the best performance of BFO films of varied thickness. The best performer (BFO15) working electrode yields a photocurrent density of ~ 35 µA/cm2 at 0.2 V vs RHE under visible LED (light intensity of 100mW/cm2) in neutral 0.5 M Na2SO4 electrolyte. Incident photon to current conversion (IPCE) measurements, electrochemical impedance spectroscopy (EIS) and Mott-Schottky characteristics confirms the best performance of BFO15 photocathode film.

Ab initio calculations of electronic band structure of CdMnS semimagnetic semiconductors

This work is devoted to theoretical investigations of Cd1-xMnxS semimagnetic semiconductors (SMSC). The purpose of this work was to calculate the electronic band structure of ideal and defective Cd1- xMnxS SMSC in both antiferromagnetic (AFM) and ferromagnetic (FM) phases. Ab initio, calculations are performed in the Atomistix Toolkit (ATK) program within the Density Functional Theory (DFT) and Local Spin Density Approximation (LSDA) on Double Zeta Double Polarized (DZDP) basis. We have used Hubbard U potential UMn = 3.59 eV for 3d states for Mn atoms. Supercells of 8 and 64 atoms were constructed. After the construction of Cd1-xMnxS (x = 6.25 %; 25 %) supercells and atom relaxation and optimization of the crystal structure were carried out. Electronic band structure and density of states were calculated, the total energy has been defined in antiferromagnetic (AFM) and ferromagnetic (FM) phases. Our calculations show that the band gap increases with the increase in Mn ion concentration. It has been established that Cd or S vacancy in the crystal structure leads to the change of band gap, Fermi level shifts towards the valence or conduction band.

Intriguing electronic, optical and photocatalytic performance of BSe, M2CO2 monolayers and BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures

Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures.

Large improvement in thermoelectric performance of pressure-tuned Mg3Sb2

Because of the modified electronic band structure, the thermoelectric properties of Mg3Sb2 can be improved by pressure tuning.

Piezoelectricity in two-dimensional aluminum, boron and Janus aluminum-boron monochalcogenide monolayers

Piezoelectricity is a property of a material that converts mechanical energy into electrical energy or vice versa. It is known that group-III monochalcogenides, including GaS, GaSe, and InSe, show piezoelectricity in their monolayer form. Piezoelectric coefficients of these monolayers are the same order of magnitude as the previously discovered two-dimensional (2D) piezoelectric materials such as boron nitride (BN) and molybdenum disulfide (MoS2) monolayers. Considering a series of monolayer monochalcogenide structures including boron and aluminum (MX, M =B, Al, X = O, S, Se, Te), we design a series of derivative Janus structures (AlBX2, X = O, S, Se, Te). Ab-initio density functional theory (DFT) and density functional perturbation theory (DFPT) calculations are carried out systematically to predict their structural, electronic, electromechanical and phonon dispersion properties. The electronic band structure analysis indicate that all these 2D materials are semiconductors. The absence of imaginary phonon frequencies in phonon dispersion curves demonstrate that the systems are dynamically stable. In addition, this study shows that these materials exhibit outstanding piezoelectric properties. For AlBO2 monolayer with the relaxed-ion piezoelectric coefficients, d11=15.89(15.87) pm/V and d31=0.52(0.44) pm/V, the strongest piezoelectric properties were obtained. It has large in-plane and out-of-plane piezoelectric coefficients that are comparable to or larger than those of previously reported non-Janus monolayer structures such as MoS2 and GaSe, and also Janus monolayer structures including: In2SSe, Te2Se, MoSeTe, InSeO, SbTeI, and ZrSTe. These results, together with the fact that a lot of similar 2D systems have been synthesized so far, demonstrate the great potential of these materials in nanoscale electromechanical applications.

A Mini-Review on Nanostructured g-C3N4 Photocatalysts for Solar Fuel Production

Graphitic carbon nitride (g-C3N4) is an important photocatalytic material that receives a lot of research attention globally. This is because of its favourable thermal and chemical stability as well as electronic band structure. However, the photocatalytic performance of the bulk g-C3N4 is limited by fast recombination of electron-hole pair and poor visible light-harvesting ability. Thus, different strategies, such as heterostructuring, nanotuning, doping, etc., have been adopted to overcome the aforementioned challenges to enhance the photocatalytic performance of g-C3N4. In recent times, various nanostructured g-C3N4 photocatalytic materials with various tuned morphologies have been designed and fabricated in literature for different photocatalytic activities. This mini-review summarized the progress development of nanostructured g-C3N4 photocatalysts with various tuned morphologies for solar fuel generation. The article briefly highlights the research status of various g-C3N4 with tuned morphologies and enhanced solar fuel generation abilities. Finally, a conclusion and future research were also suggested, opening up new areas on g-C3N4 photocatalysis.

Electronic structure, phonons and optical propertiesof baryte type scintillators TlXO4 (X=Cl, Br)

This article thoroughly addresses the structural, mechanical, vibrational, electronic band structure and the optical properties of the unexplored thallous perchlorate and perbromate from ab-initio calculations. The zone centered vibrational phonon frequencies shows, there is a blue shift in the mid and high frequency range from Cl → Br due to change in mass and force constant with respect to oxygen atom. From the band structure it is clear that the top of the valence band is due to thallium s states, whereas the bottom of the conduction band is due to halogen s and oxygen p states, showing similar magnitude of dispersion and exhibits a charge transfer character. These characteristics and the band gap obtained are consistent with that of a favourable scintillators. Our findings deliver directions for the design of efficient TlXO4 based scintillators with high performance which are desirable for distinct applications such as medical imaging, high energy physics experiments, nuclear security.

Superconductivity in Octagraphene

This article reviews the basic theoretical aspects of octagraphene, an one-atom-thick allotrope of carbon, with unusual two-dimensional (2D) Fermi nesting, hoping to contribute to the new family of quantum materials. Octagraphene has an almost strongest sp 2 hybrid bond similar to graphene, and has the similar electronic band structure as iron-based superconductors, which makes it possible to realize high-temperature superconductivity. We have compared various possible mechanisms of superconductivity, including the unconventional s ± superconductivity based on spin fluctuation and conventional superconductivity based on electron-phonon coupling. Theoretical studies have shown that octagraphene has relatively high structural stability. Although many 2D carbon materials with C 4 carbon ring and C 8 carbon ring structures have been reported, it is still challenging to realize the octagraphene with pure square-octagon structure experimentally. This material holds hope to realize new 2D high-temperature superconductivity.

Synthesis and Characterization of Novel Nanoparticles of Lithium Aluminum Iodate LiAl(IO3)4, and DFT Calculations of the Crystal Structure and Physical Properties

Here we report on the non-hydrothermal aqueous synthesis and characterization of nanocrystalline lithium aluminum iodate, LiAl(IO3)4. Morphological and compositional analyses were carried out by using scanning electron microscopy (SEM) and energy-dispersive X-ray measurements (EDX). The optical and vibrational properties of LiAl(IO3)4 have been studied by UV-Vis and IR spectroscopy. LiAl(IO3)4 is found to crystallize in the non-centrosymmetric, monoclinic P21 space group, contrary to what was reported previously. Theoretical simulations and Rietveld refinements of crystal structure support this finding, together with the relatively high Second Harmonic Generation (SGH) response that was observed. Electronic band structure calculations show that LiAl(IO3)4 crystal has an indirect band gap Egap=3.68 eV, in agreement with the experimental optical band gap Egap=3.433 eV. The complex relative permittivity and the refraction index of LiAl(IO3)4 have also been calculated as a function of energy, as well as its elastic constants and mechanical parameters. LiAl(IO3)4 is found to be a very compressible and ductile material. Our findings imply that LiAl(IO3)4 is a promising material for optoelectronic and non -linear optical applications.