Charged lithium adsorption on pristine and defective silicene: a theoretical study

JUAN, JULIÁN; FERNÁNDEZ-WERNER, LUCIANA; BECHTHOLD, PABLO; VILLARREAL, JULIÁN; GAZTAÑAGA, FRANCISCO; JASEN, PAULA V; FACCIO, RICARDO; GONZÁLEZ, ESTELA A

JOURNAL OF PHYSICS CONDENSED MATTER

IOP PUBLISHING LTD

Año: 2022 vol. 34

0953-8984

We investigated by first principle calculations the adsorption of Liq (q = −1, 0 or +1) on asilicene single layer. Pristine and three different defective silicene configurations with andwithout Li doping were studied: single vacancy (SV), double vacancy (DV) and Stone?Wales(STW). Structural studies and the adsorption energies of various sites were obtained andcompared in order to understand the stability of the Li on the surface. Moreover, electronicstructure and charge density difference analysis were performed before and after adsorption atthe most stables sites, which showed the presence of a magnetic moment in the undoped SVsystem, the displacement of the Fermi level produced by Li doping and a charge transfer fromLi to the surface. Additionally, quantum capacity (QC) and charge density studies wereperformed on these systems. This analysis showed that the generation of defects and dopingimproves the QC of silicene in positive bias, because of the existence of 3p orbital in the zoneof the defect. Consequently, the innovative calculations performed in this work of chargedlithium doping on silicene can be used for future comparison with experimental studies of thisLi-ion battery anode material candidate.