A new highly stable multifunctional two-dimensional SiBN monolayer quantum material with a direct bandgap predicted by density functional theory.

In this work, we present a novel two-dimensional (2D) SiBN structure (2D δ-SiBN) predicted using density functional theory (DFT). The proposed structure exhibits a unique double quasi-planar layer interconnected by covalent bonds, demonstrating lower energy compared to the previously reported planar SiBN nanosheet. Our calculations, conducted at the HSE06 level of theory, reveal its semiconductor nature with a direct band gap of 1.

Ferro-piezoelectricity in emerging Janus monolayer BMX (M = Ga, In and X = S, Se): investigations.

Nanoscale materials with inter-correlation characteristics are fundamental for developing high performance devices and applications. Hence theoretical research into unprecedented two-dimensional (2D) materials is crucial for improving understanding, especially when piezoelectricity is merged with other unique properties such as ferroelectricity. In this work, an unexplored 2D Janus family BMX (M = Ga, In and X = S, Se) corresponding to group-III ternary chalcogenides has been explored.