Concentration-Diversified Magnetic and Electronic Properties of Halogen-Adsorbed Silicene

Abstract

Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principle theoretical framework, including the adatom-diversified geometric structures, atom-dominated energy bands, spatial spin density distributions, spatial charge density distributions and its variations, and orbital-projected density of states. Also, such physical quantities are sufficient to identify similar and different features in the double-side and single-side adsorptions. The former belongs to the concentration-depended finite gap semiconductors or p-type metals, while the latter display the valence energy bands with/without spin-splitting intersecting with the Fermi level. Both adsorption types show the halogen-related weakly dispersed bands at deep energies, the adatom-modified middle-energy σ bands, and the recovery of low-energy π bands during the decrease of the halogen concentrations. Such feature-rich band structures can be verified by the angle-resolved photoemission spectroscopy experiment.

Electronic and optical properties of graphene, silicene, germanene, and their semi-hydrogenated systems

“…Group-IV monolayer materials exhibit diverse essential properties, mostly because of the hexagonal lattice, and the unique hybridizations. 25–27,62 Generally, such materials could give full information about sp 2 and sp 2 –sp 3 hybridizations, which arise mainly due to the competition of π(p z ) and σ(s, p x , p y ) bondings. As for graphene, the significant hybridizations of 2s, 2p x , and 2p y orbitals of carbon atoms rise to the sp 2 form.…”

Functional Carbon and Silicon Monolayers in Biphenylene Network

“…To functionalize graphene − ,− and silicene, − the chemisorption of adatoms to these monolayers has been treated experimentally and theoretically in the past. These monolayers have uniform structures consisting of planar and buckled hexagons.…”

Structural and electronic properties of hydrogen - functionalized armchair germanene nanoribbons: A first-principles study

“…Since the first two-dimensional (2D) graphene monolayer made of carbon elements arranged in a planar hexagonal lattice was successfully synthesized (Novoselov et al, 2004), it strongly motivated many further studies of graphene-like 2D materials owing to its novel and unique properties to significantly enhance performance for applications as compared with the traditional bulk materials (Acun et al, 2015;Balendhran et al, 2015;Nguyen et al, 2019;Nguyen et al, 2020). As a close analog of graphene, germanene made of germanium (Ge) elements arranged in a low-buckled hexagonal lattice has attracted plenty of efforts because the Ge constituents have good compatibility with the silicon elements in the current semiconducting industry and the low-buckled structure of germanene also possesses better stability than the planar graphene in devices (Kaloni et al, 2013;Nijamudheen et al, 2015;Zhang et al, 2016).…”