Change language Go to Italian Version


>List all the bibliography
Ab Initio Study of Octane Moiety Adsorption on H- and Cl-Functionalized Silicon Nanowires
Authors Barbara Ferrucci, Francesco Buonocore, Simone Giusepponi, Awad Shalabny, Muhammad Y. Bashouti, Massimo Celino  Year 2022
Pubblication type Paper International Journal with referee
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.
Reference Nanomaterials (2022), 12, 1590
Research unit RADEC
Keywords Density functional theory; silicon nanowire; passivation; charge density; octane moiety adsorption; electronic structure; band gap
LastUpdate 27/01/2023
Related research topics
Code Topic Description
4.2 Isotopic Traceability of products Isotopic techniques for checking product's origin
5 Materials Research, development and engineering in the field of advanced materials

impact factor Vero

back to Home page






logo rete alta tecnologia emilia romagna

Il Laboratorio ha realizzato progetti finanziati dai Fondi europei della Regione Emilia-Romagna e dal Fondo per lo sviluppo e la coesione
Termini di uso
Politica sulla Privacy

Share this page with

LinkedIN share Facebook share share
Dichiarazione di accessibilità 6d66ae69-c6fd-4cb9-b536-be3fdfb0144c