Effects of charging and electric field on the properties of silicene and germanene

TL;DR

This study uses first-principles calculations to explore how charging and electric fields modify the electronic and magnetic properties of silicene and germanene, revealing potential for spin-polarized transport and functional tunability.

Contribution

It demonstrates how electric fields and charging influence properties of silicene and germanene, introducing new functionalities and addressing computational artifacts related to basis set choices.

Findings

Electric field breaks symmetry and opens a gap at Dirac points.

Ti adsorption induces magnetic moments and half-metallicity.

Spurious effects from periodic boundary conditions can be mitigated with local orbital basis sets.

Abstract

Using first-principles Density Functional Theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or exerted by a perpendicular electric field are modified to attain new functionalities. In particular, when exerted by a perpendicular electric field, the symmetry between the planes of buckled atoms is broken to open a gap at the Dirac points. The occupation of 3d-orbitals of adsorbed Ti atom changes with charging or applied electric field to induce significant changes of magnetic moment. We predict that neutral silicene uniformly covered by Ti atoms becomes a half-metal at a specific value of coverage and hence allows the transport of electrons in one spin direction, but blocks the opposite direction. These calculated properties, however exhibit a dependence on the size of the vacuum spacing between periodically repeating silicene and germanene layers, if they are treated using plane wave basis set within periodic boundary condition. We clarified the cause of this spurious dependence and show that it can be eliminated by the use of local orbital basis set.