Condensed Matter Physics Commons^™

First Principle Studies Of The Effects Of Alkali-Metal Intercalation On Structural Transition From Black To Blue Phosphorene And The Adsorption Of N2h4 On Ws2 Layers., Md Rajib Khan Musa

Electronic Theses and Dissertations

A comprehensive density functional theory calculation has been conducted to seek a potential structural transition from black to blue phosphorene layers, with a focus on the roles played by alkali-metal intercalation in black phosphorene/phosphorus. This study reveals that at sufficiently high Li concentration and specific, well-defined configurations, a phase transition from black to blue phosphorene can take place. The Li atoms intercalated in black phosphorene could act as a “catalyst” in the“reactive region” of the lone pair of P atoms, leading to a P-P bond breaking and, subsequently, a local structural transformation from an orthorhombic lattice to an assembly of …