Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H2-fuel production.

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. Four unique stacking patterns are considered in studying the electronic and optical properties in the presence and absence of biaxial external strain. For pattern-I and II, large negative binding energy and positive phonon frequencies are observed, denoting chemical and mechanical stabilities. Under the HSE-06 pseudo potential, the calculated bandgap value for pattern-I and II reaches 2.86 eV and 2.74 eV, respectively. 2D ZnO/SiC shows a high absorption coefficient (∼105 cm-1). The absorption peak under biaxial strain could reach ∼3.5 times the peak observed under unstrained conditions. Under strain, a shift from compressive to tensile biaxial strain (-6% to 6%) results in a bandgap decrease from 3.18 eV to 2.52 eV and 3.09 eV to 2.43 eV, for pattern-I and II, respectively. The observed strain-driven kinetic overpotential for 2D ZnO/SiC pattern-I and II easily engenders photocatalytic redox reactions. The excellent mechanical durability and strain-driven large kinetic overpotential suggest 2D ZnO/SiC heterobilayers as a prospective material for water-splitting H2-fuel production.

Study of Two-Dimensional Janus WXY (X≠Y= S, Se, and Te) Trilayer Homostructures for Photovoltaic Applications Using DFT Screening of Different Stacking Patterns.

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 × 105 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.

Electro-Optical Properties of Sputtered Calcium Lead Titanate Thin Films for Pyroelectric Detection.

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.