Diverse structural and electronic properties of carbon-substituted armchair silicene nanoribbons: A first-principles study

Abstract

The structural and electronic properties of the armchair silicene nanoribbons (ASiNRs) under various C substitutions are investigated using the first-principles calculations. The C substitution-diversified structural and electronic properties are fully identified by the developed first-principles quantities, including the formation energies, phonon calculations, optimal structural parameters, orbital- and atom-projected density of states, and direction-projected spatial charge density distributions. The C substitutions at various adatom concentrations and distributions form the typical C substitution configurations of the single C, ortho-2C, meta-2C, para-2C, and 100% C, whereas the lower buckling height is found at the higher concentrations that become the flat 1D structure at 100% C substitution. The reshaped bandgaps are larger under shorter Si–C bond lengths. The largest opened bandgap of 2.37 eV is found at the highest adatom concentration of the 100% C configuration. The C substitutions generate the quasi σ bonds of the Si-(3s, 3p x , and 3p y ) and C-(2s, 2p x , and 2p y ) orbitals and the quasi π bonds of the Si-3p z and C-2p z orbitals, in which the quasi π orbitals create the long-range quasi π bands that determine the reshaped bandgaps. The quasi σ and π orbitals are hybridized at the middle valence energies that only separate at the deeper valence energies. The weak separation of the σ and π orbitals is responsible for the hybridization mechanism of the mixed sp 2 /sp 3 quasi in the C-substituted systems. The diverse electronic properties of the C-substituted ASiNRs will be very compatible with electronic and optoelectronic applications.