Abstract
The effects of strain, charge doping, and external electric field on the electronic structure of a free-standing silicene layer decorated by hydrogen atoms are studied by first-principles density functional theory. Various phases, including insulating, metallic, spin-polarized, and half-metallic have been found, depending on these external factors. The most efficient way of switching the system between these phases is charge doping. The character of the energy gap of the H/silicene system can also be modified, and for charged or for strained systems, the originally indirect gap can be tuned to become direct. The obtained results are very promising in view of the silicene functionalization and potential applications of silicene in the fields of spintronics and optoelectronics.
Highlights
Two-dimensional materials have been an area of intense research focus in recent years due to their unusual transport properties [1,2,3]
In our previous paper [59], we investigated structural, kinetic, and magnetic properties of hydrogen-decorated free-standing silicene subjected to external electric field, charge doping, uniform and nonuniform strains
The adsorbed H atoms are responsible for the magnetism of the system, as they break the silicene π bonds, and two dangling pz orbitals are formed
Summary
Two-dimensional materials have been an area of intense research focus in recent years due to their unusual transport properties [1,2,3]. One of the intensively studied materials is silicene (silicon equivalent of graphene), showing the same atomic structure as a monolayer of atoms arranged in a honeycomb lattice [4,5,6,7]. This material is twin of graphene in terms of energy structure, with bands of linear dispersion derived from the π-type bonds [8,9,10]. Tao et al reported the first field-effect transistor based on silicene on a thin Al2O3 layer obtained using the novel method of encapsulated delamination from silicene on Ag(111) [34]
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