Insights into selected 2D piezo Rashba semiconductors for self-powered flexible piezo spintronics: material to contact properties.

The new paradigm in electronics consists in realizing the seamless integration of many properties latent in nanomaterials, such as mechanical flexibility, strong spin-orbit coupling (Rashba spin splitting-RSS), and piezoelectricity. Taking cues from the pointers given on 1D ZnO nanowires (20181811-20), the concept can be extended to multifunctional two-dimensional (2D) materials, which can serve as an ideal platform in next-generation electronics such as self-powered flexible piezo-spintronic device. However, a microscopically clear understanding reachable from the state-of-the-art density functional theory-based approaches is a prerequisite to advancing this research domain.

Tweaking the Physics of Interfaces between Monolayers of Buckled Cadmium Sulfide for a Superhigh Piezoelectricity, Excitonic Solar Cell Efficiency, and Thermoelectricity.

Interfaces of heterostructures are routinely studied for different applications. Interestingly, monolayers of the same material when interfaced in an unconventional manner can bring about novel properties. For instance, CdS monolayers, stacked in a particular order, are found to show unprecedented potential in the conversion of nanomechanical energy, solar energy, and waste heat into electricity, which has been systematically investigated in this work, using DFT-based approaches.

A systematic investigation of acetylene activation and hydracyanation of the activated acetylene on Aun (n = 3-10) clusters via density functional theory.

A systematic investigation of the selective catalytic conversion of poisonous HCN gas through hydracyanation of C2H2 activated on Au clusters, presented here for the first time, is of paramount importance from both scientific and technological perspectives. Hydracyanation of activated acetylene on an Au-cluster based catalyst leads to vinyl isocyanide (H2C[double bond, length as m-dash]CHNC) formation, a versatile chemical intermediate. Using density functional theory, bond activation of acetylene and selective catalytic hydracyanation of activated acetylene on small gold clusters Aun (n = 3-10) have been studied through a detailed analysis of the geometric and electronic structures.