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Opto-electronic properties of boron phosphide–germanium carbide (BP/GeC), a new van der Walls hetero-bilayer (HBL) with all possible stacking patterns, are studied under the density functional theory originated first-principles. The dynamical and chemical stabilities of the hetero-bilayer are confirmed by phonon spectra and binding energy. Among the dynamically stable HBLs, HBL 1 has the lowest binding energy with the smallest interlayer spacing of about 3.442 Å. Both values and natures (indirect or direct) of the electronic band structure are highly responsive to the stacking patterns. We have found that HBL 1 is indirect, while HBL 2 and HBL 3 become a direct bandgap at the K high symmetry point. All HBLs show type-II band alignment. Both compressive and tensile biaxial strains on the electronic properties of HBLs have been considered. All the HBLs become a direct bandgap for the compressive strain at 4% and 6%. We have also presented the optical property calculations on the HBLs, namely, the complex dielectric function and absorption properties, showing unique optical properties with significant absorption (5 × 105 cm−1 in HBL 2) in the whole solar spectra compared with their comprising monolayers. Moreover, the strain-dependent optical absorption coefficients with varying photon wavelengths are calculated and the maximum value is attained to be about 6.5 × 105 cm−1 in HBL 2 at 4% compressive strain. Consequently, the optoelectronic properties we have explored in our proposed new hetero-bilayer systems can guide the experimental realization of the hetero-bilayers and effective use in the future photovoltaic applications.

Based on the first-principles density functional theory, Janus WXY (X ≠ Y = S, Se, and Te) trilayer homostructures for different stacking patterns are studied in this work to analyze their appropriateness in fabricating photovoltaic (PV) devices. A total of fifteen trilayer homostructures are proposed, corresponding to the suitable five stacking patterns, such as AAA, AA′A, ABA, AB′A, and A′BA′ for each Janus WXY (X ≠ Y = S, Se, and Te) material. Structural and energetic parameters for all the fifteen structures are evaluated and compared to find energetically stable structures, and dynamic stability is confirmed by phonon dispersion curves. All these configurations being homostructure, lattice mismatch is found to be very low (∼0.05%), unlike heterostructure, making them feasible for optoelectronics and PV applications. WSSe AAA, WSSe AA′A, and WSeTe AA′A are dynamically stable along with negative binding energy and show type-II band alignment, enabling effective spatial carrier separation of photogenerated carriers. The optical properties of dynamically stable WSSe AAA and WSSe AA′A structures are also calculated, and the absorption coefficients at the visible light region are found to be ∼3.5 × 10 5 cm –1 , which is comparable to the perovskite material absorption coefficient. Moreover, we have compared the optical characteristics of dynamically stable WSSe AAA and WSSe AA′A structures with their monolayer structures to realize the significance of stacking trilayer structures. Electrical properties such as mobility and conductivity for dynamically stable WSSe AAA and WSSe AA′A structures are evaluated to suggest them as a probable efficient material in PV technology.

Novel two-dimensional (2D) PtO2/GaN van der Waals (vdW) hetero-bilayers (HBL) are studied here for photocatalytic water splitting (PWS) application under first-principles density functional theory (DFT). We proposed six HBLs due to the atomic orientational variations and two of them are found dynamically stable confirmed by phonon dispersion curves. The two stable HBLs, HBL1, and HBL6 also show negative binding energy depicted by the interlayer distance-dependent binding energy curves. Among them, HBL1 has the lowest binding energy, suggesting the exothermic practicability of the material. Electronically both materials show a visible ranged indirect bandgap of ~2.65 (2.69) eV for HBL 1 (HBL6), lowered by ~2 times compared to their intrinsic constituents (2D PtO2, 2D GaN). The bandgaps also have type-II band orientation, which is highly required for efficient spatial carrier separation in photocatalytic water splitting (PWS) applications. The optical properties of the HBLs were also calculated, and it's found that the HBLs have ~2×10 5 cm -1 of perovskite material-like absorption coefficient in the visible spectrum, a key requirement for efficient photocatalysis. Reflectivity is as low as ~7 % in the visible spectrum, suggesting the low-loss nature of the materials. Photocatalytic band-edges with type-II band alignments show sufficient kinetic overpotential for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in both HBLs, suggesting effective water-splitting capacity. Moreover, we have explored the biaxial strain-induced tunability of the electronic bandgap, absorption coefficients, and photocatalytic band edges. They all found responsive due to homogeneous biaxial strain and show bandgap-lowering, absorption coefficient visible shifting, and band-edges tuning from compressive to tensile strains in the -6 % to +6% range. These studies suggest that the novel PtO2/GaN vdW layered material can be a probable efficient material for visible-lightdriven photocatalytic water-splitting technology.INDEX TERMS 2D PtO2/GaN, hetero-bilayer, Van der Waals (vdW) concept, first-principles density functional theory (DFT), optoelectronic property, photocatalytic water splitting.

We report the deposition and characterization of calcium lead titanate (PCT) thin films for pyroelectric detectors. PCT films of thicknesses ranging from ~250 to 400 nm were deposited on both silicon and Si/SiN/Ti/Au substrates at 13 mTorr pressure by 200W radio frequency sputtering in an Ar + O2 environment. Substrates were kept at variable temperatures during the deposition. The PCT films were annealed at various temperatures in an O2 environment for 15 min. X-ray diffraction results confirm the polycrystalline nature of these films. Energy dispersive spectroscopy function of scanning electron microscope showed that the films are stoichiometric (Ca0.43Pb0.57) TiO3 (Ca/Ti = 0.5, Pb/Ti = 0.66). Temperature dependence of capacitance, pyroelectric current, and pyroelectric coefficient was investigated for different PCT films. Our results show that films deposited at 550 °C and 600 °C demonstrate better quality and larger values of the pyroelectric coefficient. On the other hand, the capacitance fabricated on the PCT films at 550 °C showed the highest value of pyroelectric current and pyroelectric coefficient which were 14 pA and at 30 °C was ~2 µC/m2K respectively at a higher temperature. In addition, we used density functional theory to determine the atomic and band structure, real and imaginary parts of dielectric constant and refractive index, and absorption and reflection constants with energy.

Recently, semiconductor photocatalysts for green hydrogen (H2) fuel require two-dimensional (2D) material with semiconducting direct bandgap and enhanced visible light absorptions. In this study, the first-principles calculation of the 2D layered nanostructure of SnGe2N4 is presented for photocatalysis applications, which has a direct bandgap of 1.73 eV/2.64 eV (Perdew–Burke–Ernzerhof/Heyd–Scuseria–Ernzerhof with generalized gradient approximation) with enhanced optical absorptions. The structure is checked to confirm the chemical formidability and dynamical steadiness by formation energy calculations and phonon dispersions. To attain the tunability of electronic and optical properties, biaxial strains, together with tensile and compressive strains, are incorporated, and it is found that compressive strain widens the bandgap, whereas tensile strain causes bandgap reduction. Biaxial strains also improve the optical absorption and the highest absorption coefficient is obtained at ∼1.47 ⨯ 105 cm−1 for 6% compressive strain, comparable to conventional perovskite materials. However, in the visible spectrum, the highest absorption coefficient is obtained for 6% tensile strain. The calculated photocatalytic band edges suggest that this material has sufficient kinetic overpotential for photo redox at compressive strains in both pH = 7 and pH = 0. In addition, the spatial carrier separation is achieved due to having a large intralayer effective potential deviation of ∼6.96 eV, as well as intralayer spatial atomic group contribution in the valance band maximum and conduction band minimum. Conclusively, the analysis in this study can be a theoretical background of this layered nanostructure as a potent photocatalyst for water splitting.

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This research unravels the photocatalytic properties of a 2D ZnO/SiC van der Waals hetero-bilayer for potential water-splitting applications by first-principles calculations.