Functionalization of silicon nanowires with transition metal atoms

Abstract

This paper investigates atomic structure, mechanical, electronic, and magnetic properties of silicon nanowires ͑SiNW͒ using first-principles plane-wave calculations within density-functional theory. We considered bare, hydrogen-terminated, and 3d-transition metal ͑TM͒ adsorbed SiNWs oriented along ͓001͔ direction. We also studied Cr interstitial impurity. Nanowires of different sizes are initially cut from the bulk Si crystal in rodlike forms, and subsequently their atomic structures are relaxed before and also after the termination of surface dangling bonds by hydrogen atoms. We first presented an extensive analysis of the atomic structure, stability, elastic, and electronic properties of bare and hydrogen-terminated SiNWs. The energetics of adsorption and resulting electronic and magnetic properties are examined for different levels of 3d-TM atom coverage. Adsorption of TM atoms generally results in magnetic ground state. The net magnetic moment increases with increasing coverage. While specific SiNWs acquire half-metallic behavior at low coverage, at high coverage ferromagnetic nanowires become metallic for both spin directions, and some of them have very high spin polarization at the Fermi level. Our results suggest that the electronic and spintronic devices with conducting interconnects between them can be fabricated on a single SiNW at a desired order. We believe that our study will initiate new research on spintronic applications of SiNWs.

First‐principles study of electronic properties of GaN nanowires: Effect of surface orientation, passivation, and Mn doping

“…The enhancing of bandgap or transition in the nature of configurations during passivation is due to the elimination of dangling bonds at the surface of the NW configuration, which results in removal of localized energy states close to or at the Fermi level in the unpassivated counterpart. Similar behavior was also reported for GaN NWs , GaAs NWs , and Si NWs .…”

New Approaches for the Synthesis of Hydrazone Derivatives and Their Antitumor Evaluation

“…19 Reaction of the latter product with benzenediazonium chloride 4 afforded the phenylhydrazone derivative 5. The structure of compound 5 was confirmed on the basis of analytical and spectral data.…”

Si-Based Magnetic Semiconductors

“…Although the experimental situation is far from clarified at this time, there are a number of interesting calculations predicting magnetic behavior of silicon nanowires either doped with transition metals or adsorbed on to their surfaces [50][51][52][53]. There is also computational work exploring the possibility of magnetism in silicon nanotubes or fullerene structures where transition or rare earth metal atoms are encapsulated [54,55].…”