Electronic Properties of Transition‐Metal‐Decorated Silicene

Abstract

The electronic properties of 3d transition metal (TM)-decorated silicene were investigated by using density functional calculations in an attempt to replace graphene in electronic applications, owing to its better compatibility with Si-based technology. Among the ten types of TM-doped silicene (TM-silicene) studied, Ti-, Ni-, and Zn-doped silicene became semiconductors, whereas Co and Cu doping changed the substrate to a half-metallic material. Interestingly, in cases of Ti- and Cu-doped silicene, the measured band gaps turned out to be significantly larger than the previously reported band gap in silicene. The observed band-gap openings at the Fermi level were induced by breaking the sublattice symmetry caused by two structural changes, that is, the Jahn-Teller distortion and protrusion of the TM atom. The present calculation of the band gap in TM-silicene suggests useful guidance for future experiments to fabricate various silicene-based applications such as a field-effect transistor, single-spin electron source, and nonvolatile magnetic random-access memory.

Induce magnetism into silicene by embedding transition-metal atoms

“…For example, after embedded by TM atoms, the Ti in SV and Ni in DV make silicene as a semiconductor material with direct band gap of 0.15 eV and 0.11 eV, respectively, which is consistent with a previous study. 34 For the Fe embedded into graphene at the DV site, when the four C atoms surrounding the DV were substituted by N, a stable Fe-N4 structure was formed, which has been observed in experiments 40 and induces a larger magnetic moment. 41 Thus, in order to further modulate the magnetic states of TM-silicene, we considered the doping effect of C/ N for TM-embedded silicene.…”

“…26 In the past years, metal atoms adsorbed on silicene surface has been proposed, [29][30][31][32][33] but the study of transition metal atoms doped into the vacancy site of silicene is rare. 34 Here, we systematically performed first-principles calculations to explore the structures and magnetic properties of TM atoms from Sc to Zn embedded into silicene with SV and DV defects. The atomic structures and binding energies were calculated for TM atoms adsorbed on silicene with SV and DV defects.…”

Progress in Research into 2D Graphdiyne-Based Materials

“…on GY sheets provided another possible way to functionalize GYs theoretically (Figure ). ,,,,,− ,,,− It is regarded as a novel way to hold the metal atoms in the molecular pores evenly distributed in the molecular plane of GYs, which is thanks to strong binding energy between the metal atoms and the acetylenic groups for the existence of in-plane π/π* states and proper pore size. According to the calculation results, the binding energies for K, Na, Li, Ti, Sc, and Ca are estimated to be 1.92, 1.82, 2.67, 5.11, 4.85, and 2.41 eV, respectively. , …”

Silicene: Recent theoretical advances

“…The binding energies of the elements Sc to Zn are larger than the corresponding cohesive energies, reflecting stability. 77 However, Lin and Ni have claimed the instability of Fe adatoms. 72 A halfmetallic character with band gaps of 0.51 and 0.57 eV are obtain for Fe and Cr adsorption with low concentration.…”