Opto-electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applications.

Lead-free double perovskites are unique materials for transport and optoelectronic applications that use clean resources to generate energy. Using first-principle computations, this study thoroughly investigates the structural, thermoelectric, and optical attributes of A2TlAgF6 (A = Rb, Cs). Tolerance factor and formation energy estimates are used to verify that these materials exist in the cubic phase. Elastic constants with high melting temperature values are ductile when evaluated for mechanical stability using the Born stability criterion. The optical absorption band is adjusted from 2 to 4 eV via band gaps of 1.88 and 1.99 eV, as indicated by band structures. Analysis of optical properties reveals perfect absorption in the visible spectrum, whole polarization, and low optical loss. Furthermore, thermoelectric properties are assessed at 300, 500, and 700 K in the range of -0.5 to 3 eV for chemical potential (µ). The materials exhibit significant improvements in the Figure of Merit scale due to their elevated electrical conductivity, Seebeck coefficient, and extremely low thermal conductivity values.

Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study.

One of the primary objectives of scientific research is to create state-of-the-art multiferroic (MF) materials that exhibit interconnected properties, such as piezoelectricity, magnetoelectricity, and magnetostriction, and remain functional under normal ambient temperature conditions. In this study, we employed first-principles calculations to investigate how changing pnictogen elements affect the structural, electronic, magnetic, and optical characteristics of QFeO3 (Q = Bi, P, SB). Electronic band structures reveal that BiFeO3 is a semiconductor compound; however, PFeO3 and SbFeO3 are metallic. The studied compounds are promising for spintronics, as they exhibit excellent magnetic properties. The calculated magnetic moments decreased as we replaced Bi with SB and P in BiFeO3. A red shift in the values of ε2(ω) was evident from the presented spectra as we substituted Bi with Sb and P in BiFeO3. QFeO3 (Q = Bi, P, SB) showed the maximum absorption of incident photons in the visible region. The results obtained from calculating the optical parameters suggest that these materials have a strong potential to be used in photovoltaic applications.

Density Functional Theory Approximations and Experimental Investigations on Co1-xMoxTe2 Alloy Electrocatalysts Tuning the Overall Water Splitting Reactions.

Understanding the relationship between electronic structure, surface characteristic, and reaction process of a catalyst helps to architect proficient electrodes for sustainable energy development. The highly active and stable catalysts made of earth-abundant materials provide a great endeavor toward green hydrogen production. Herein, we assembled the Co1-xMoxTe (x = 0-1) nanoarray structures into a bifunctional electrocatalyst to achieve high-performance hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) kinetics under alkaline conditions. The designed Co0.75Mo0.25Te and Co0.50Mo0.50 electrocatalysts require minimum overpotential and Tafel slope for high-efficacy HER and OER, respectively. Furthermore, we constructed a Co0.50Mo0.50Te2∥Co0.50Mo0.50Te2 device for overall water splitting with an overpotential of 1.39 V to achieve a current density of 10 mA cm-2, which is superior to noble electrocatalyst performance, with stable reaction throughout the 50 h continuous process. Density functional theory approximations and Gibbs free energy calculations validate the enhanced water splitting reaction catalyzed by the Co0.50Mo0.50Te2 nanoarrays. The partial replacement of Co atoms with Mo atoms in the Co0.50Mo0.50Te2 structure substantially enhances the water electrolysis kinetics through the synergistic effects between the combined metal atoms and the bonded chalcogen.

A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications.

A first-principles calculation based on DFT investigations on the structural, optoelectronic, and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm = Hf, Zr) is presented in this study. The main quest of the researchers working in the field of renewable energy is to manufacture suitable materials for commercial applications such as thermoelectric and optoelectronic devices. From the calculated structural properties, it is evident that La2Hf2O7 is more stable compared to La2Zr2O7. La2Hf2O7 and La2Zr2O7 are direct bandgap materials having energy bandgaps of 4.45 and 4.40 eV, respectively. No evidence regarding magnetic moment is obtained from the spectra of TDOS, as a similar overall profile for both spin channels can be noted. In the spectra of ε2(ω), it is evident that these materials absorb maximum photons in the UV region and are potential candidates for photovoltaic device applications. La2Tm2O7 (Tm = Hf, Zr) are also promising candidates for thermoelectric device applications, as these p-type materials possess ZT values of approximately 1, which is the primary criterion for efficient thermoelectric materials.

Spin-Dependent First-Principles Study on Optoelectronic Properties of Neodymium Zirconates Pyrochlores Nd2Zr2O7 in Fd-3m and Pmma Phases.

Rare-earth zirconate pyrochlores (RE2Zr2O7) are of much fundamental and technological interest as optoelectronic, scintillator and thermal barrier coating materials. For the first time, we report the detailed optoelectronic properties of rare-earth zirconates Nd2Zr2O7 in both, i.e., for spin up and spin down states, via the use of first-principles density functional theory (DFT) procedure. To obtain the desired optoelectronic properties, we used a highly accurate method called full-potential linearized augmented plane wave (FPLAPW) within the generalized gradient approximation (GGA), parametrized with Hubbard potential U as an exchange-correlation function. The band gaps predicted for Nd2Zr2O7 were of the order 2.4 eV and 2.5 eV in Fd-3m and Pmma symmetrical phases, respectively. For both the phases, our research involved a complete examination of the optical properties of Nd2Zr2O7, including extinction coefficient, absorption coefficient, energy loss, function, reflectivity, refractive index, and real optical conductivity, analyzed in the spectral range from 0.0 eV to 14 eV. The calculated optical properties in both phases showed a considerable spin-dependent effect. The electronic bonding characteristics of different species in Nd2Zr2O7 within the two crystal symmetries were explored via the density distribution mapping of charge.

Fabrication of High-Performance Solar Cells and X-ray Detectors Using MoX2@CNT Nanocomposite-Tuned Perovskite Layers.

The interface design of inorganic and organic halide perovskite-based devices plays an important role to attain high performance. The modification of transport layers (ETL and HTL) or the perovskite layer is given the crucial inspiration to realize superior power conversion efficiencies (PCEs). The highly conducting 2D materials of CNT, graphene/GO, and transition-metal dichalcogenides (TMDs) are suitable substitutes to tune the electronic structure/work function of perovskite devices. Herein, the nanocomposites composed of molybdenum dichalcogenides (MoX2 = MoS2, MoSe2, and MoTe2) stretched CNT was embedded with HTL or perovskite layer to improve the resulted characteristics of perovskite devices of solar cells and X-ray detectors. A superior solar cell efficiency of 12.57% was realized for the MoTe2@CNT nanocomposites using a modified active layer-composed device. Additionally, X-ray detectors with MoTe2@CNT-modulated active layers achieved 13.32 µA/cm2, 3.99 mA/Gy·cm2, 4.81 × 10-4 cm2/V·s, and 2.13 × 1015 cm2/V·s of CCD-DCD, sensitivity, mobility, and trap density, respectively. Density functional theory approximation was used to realize the improved electronics properties, optical properties, and energy band structures in the MoX2@CNT-doped perovskites evidently. Thus, the current research paves the way for the improvement of highly efficient semiconductor devices based on perovskite-based structures with the use of 2D nanocomposites.

Impact of Molybdenum Dichalcogenides on the Active and Hole-Transport Layers for Perovskite Solar Cells, X-Ray Detectors, and Photodetectors.

The interface architectures of inorganic-organic halide perovskite-based devices play key roles in achieving high performances with these devices. Indeed, the perovskite layer is essential for synergistic interactions with the other practical modules of these devices, such as the hole-/electron-transfer layers. In this work, a heterostructure geometry comprising transition-metal dichalcogenides (TMDs) of molybdenum dichalcogenides (MoX2  = MoS2 , MoSe2 , and MoTe2 ) and perovskite- or hole-transfer layers is prepared to achieve improved device characteristics of perovskite solar cells (PSCs), X-ray detectors, and photodetectors. A superior efficiency of 11.36% is realized for the active layer with MoTe2 in the PSC device. Moreover, X-ray detectors using modulated MoTe2 nanostructures in the active layers achieve 296 nA cm-2 , 3.12 mA (Gy cm2 )-1 and 3.32 × 10-4 cm2 V-1 s-1 of collected current density, sensitivity, and mobility, respectively. The fabricated photodetector produces a high photoresponsivity of 956 mA W-1 for a visible light source, with an excellent external quantum efficiency of 160% for the perovskite layer containing MoSe2 nanostructures. Density functional theory calculations are made for pure and MoX2 doped perovskites' geometrical, density of states and optical properties variations evidently. Thus, the present study paves the way for using perovskite-based devices modified by TMDs to develop highly efficient semiconductor devices.

DFT modeling of thermoelectric and optical features of novel MgxSn1-xSe (x = 6%, 12% & 18%).

We explore influence of Mg alloying effect on electronic band structure dispersion and thermoelectric properties of tin chalcogenide materials. Based on density functional theory (DFT) within a framework of full potential linearized augmented plane wave method (FP-LAPW), we evaluate the energy band structure and optical properties of MgxSn1-xSe (x = 6%, 12% and 18%) materials. Moreover, we extend our calculations to simulate the electrical transport properties using Boltzmann transport theory. Within the approximations employed in our calculations the theoretically predicted band energy gap values and the temperature dependence of electrical transport properties of MgxSn1-xSe compounds revealed that the Mg-alloying have enhanced thermoelectric features. To verify the quality of calculations the comparison with the experimental absorption spectra are presented. The better thermoelectric performance in MgxSn1-xSe is expected to occur for all doping concentrations, however 18% Mg-doped material exhibits higher value of Seebeck coefficient and lower thermal conductivity which is suggestive that at higher Mg concentration the holes become dominant over electrons and hence make these materials to be more promising candidates for their use in thermoelectric power generation and in cooling devices.