Cambia la lingua Go to English Version

BIBLIOGRAFIA prodotta dal laboratorio



Lista di tutta la bibliografia
Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires
Autori Barbara Ferrucci, Francesco Buonocore, Simone Giusepponi, Awad Shalabny, Muhammad Y. Bashouti, Massimo Celino  Anno 2022
Tipologia Articolo Rivista internazionale con referaggio
Abstract Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is strongly influenced by the diameter of the nanowire, while substantial variations in the formation energy are observed by changing the passivation species. We modeled an octane moiety absorption on the (111) and (110) surface of the silicon nanowire to address the effects on the electronic structure of the chlorinated and hydrogenated systems. We found that the moiety does not substantially affect the electronic properties of the investigated systems. Indeed, the states localized on the molecules are embedded into the valence and conduction bands, with no generation of intragap energy levels and moderated change in the band gap. Therefore, Si-C bonds can enhance protection of the hydrogenated and chlorinated nanowire surfaces against oxidation without substantial modification of the electronic properties. However, we calculated a significant charge transfer from the silicon nanowires to the octane moiety.
Referenza_Bibliografica Nanomaterials 2022, 12, 1590
https://doi.org/10.3390/nano12091590
Unita di Ricerca RADEC
LastUpdate 25/07/2022
Topic di ricerca collegati
Codice Topic di ricerca Descrizione
4.2 Rintracciabilita-tracciabilità prodotti e processi
5 Materiali Ricerca, sviluppo e ingegnerizzazione nel settore dei materiali avanzati

impact factor Vero
ReferenzaUnivoca https://doi.org/10.3390/nano12091590





back to Home page

 

 


 

 

POR FESR

logo rete alta tecnologia emilia romagna

Sitemap
Termini di uso
Politica sulla Privacy
Accessibilita'

Condividi questa pagina con

LinkedIN share Facebook share condividi