Intriguing type-II g-GeC/AlN bilayer heterostructure for photocatalytic water decomposition and hydrogen production.

Adapting two-dimensional (2D) van der Walls bilayer heterostructure is an efficient technique for realizing fascinating properties and playing a key role in solar energy-driven water decomposition schemes. By means of first-principles calculations, this study reveals the intriguing potential of a novel 2D van der Walls hetero-bilayer consisting of GeC and AlN layer in the photocatalytic water splitting method to generate hydrogen. The GeC/AlN heterostructure has an appropriate band gap of 2.05 eV, wherein the band edges are in proper energetic positions to provoke the water redox reaction to generate hydrogen and oxygen. The type-II band alignment of the bilayer facilitates the real-space spontaneous separation of the photogenerated electrons and holes in the different layers, improving the photocatalytic activity significantly. Analysis of the electrostatic potential and the charge density difference unravels the build-up of an inherent electric field at the interface, preventing electron-hole recombination. The ample absorption spectrum of the bilayer from the ultra-violet to the near-infrared region, reaching up to 8.71 × 105/cm, combined with the resiliency to the biaxial strain, points out the excellent photocatalytic performance of the bilayer heterostructure. On top of rendering useful information on the key features of the GeC/AlN hetero-bilayer, the study offers informative details on the experimental design of the van der Walls bilayer heterostructure for solar-to-hydrogen conversion applications.

Tribo-Piezoelectricity in Group III Nitride Bilayers: A Density Functional Theory Investigation.

The notable out-of-plane piezoelectric effect caused by the large electronegativity of the constituent elements makes two-dimensional (2D) group III nitrides appealing for nanoscale energy-harvesting applications. Here, we demonstrate by extensive density functional theory investigations that the vertical piezoelectricity is enhanced significantly in 2D XN (X = B, Al, Ga) bilayers due to in-plane interlayer sliding. The sliding operation generates tribological energy from the vertical resistance force between the monolayers. A maximum shear strength between the monolayers of 1-25 GPa is recorded during vertical sliding. We elucidate the tribo-piezoelectricity generation mechanism of XN bilayers using the tribological energy conversion to overcome the interfacial sliding barrier. The strongest out-of-plane piezoelectricity is found when the bilayers are in the A-A stacking arrangement. Any reduction in the interlayer distance between group III nitride bilayers enhances out-of-plane polarization due to the increase in sliding energy resistances, leading to an increased inductive voltage output. An induced voltage of ∼3.5 V is achieved during vertical compressive sliding of the upper layer. Using these phenomena, we present a compression-slide XN bilayer nanogenerator strategy capable of tuning the produced tribo-piezoelectric energy through sliding and compression.

Strong tribo-piezoelectric effect in bilayer indium nitride (InN).

The high electronegativity between the atoms of two-dimensional (2D) group-III nitrides makes them attractive to demonstrating a strong out-of-plane piezo-electricity effect. Energy harvesting devices can be predicted by cultivating such salient piezoelectric features. This work explores the tribo-piezoelectric properties of 2D-indium nitride (InN) as a promising candidate in nanogenerator applications by means of first-principles calculations. In-plane interlayer sliding between two InN monolayers leads to a noticeable rise of vertical piezoelectricity. The vertical resistance between the InN bilayer renders tribological energy by the sliding effect. During the vertical sliding, a shear strength of 6.6-9.7 GPa is observed between the monolayers. The structure can be used as a tribo-piezoelectric transducer to extract force and stress from the generated out-of-plane tribo-piezoelectric energy. The A-A stacking of the bilayer InN elucidates the highest out-of-plane piezoelectricity. Any decrease in the interlayer distance between the monolayers improves the out-of-plane polarization and thus, increases the inductive voltage generation. Vertical compression of bilayer InN produces an inductive voltage in the range of 0.146-0.196 V. Utilizing such a phenomenon, an InN-based bilayer compression-sliding nanogenerator is proposed, which can tune the generated tribo-piezoelectric energy by compressing the interlayer distance between the InN monolayers. The considered model can render a maximum output power density of ~ 73 mWcm-2 upon vertical sliding.