The energy density of Li-ion batteries depends critically on the specific charge capacity of the constituent electrodes. Silicene, the silicon analogue to graphene, being of atomic thickness could serve as high-capacity host of Li in Li-ion secondary batteries. In this work, we employ first-principles calculations to investigate the interaction of Li with Si in model electrodes of free-standing...

Scanning tunneling microscopy (STM), Auger electron spectroscopy (AES) and low energy electron diffraction have been used to follow the growth of Si films on Ag(111) at various temperatures. Using a simple growth model, we have simulated the distribution of film thickness as a function of coverage during evaporation, for the different temperatures. In the temperature regime where multilayer sil...

Silicene has introduced itself as an outstanding novel material, which seeks its meritorious place among common spintronic devices like Cu and Ag. In this work, photogalvanic effect in silicene is studied within the semi-classical approach beyond Dirac point approximation. Normal electric field plays role of effective pseudo-magnetic breaks inversion symmetry splits conduction valence bands. Th...

Abstract Silicene, the two-dimensional (2D) allotrope of silicon, is a promising material for electronics. So far, most direct synthesis strategy has been to grow it epitaxially on metal surfaces; however, effect strong silicon-metal interaction structure and electronic properties metal-supported silicene generally poorly understood. In this work, we consider <?CDATA $\left( {4 \times 4} \right...

We report calculations of the electronic structure of silicene and the stability of its weakly buckled honeycomb lattice in an external electric field oriented perpendicular to the monolayer of Si atoms. The electric field produces a tunable band gap in the Dirac-type electronic spectrum, the gap being suppressed by a factor of about eight by the high polarizability of the system. At low electr...

Monolayer graphene, successfully isolated in 2004, is the firstmember of the class ofmaterials called twodimensional (2D) materials. Since then, 2D materials such as hexagonal boron nitride (h-BN), transition metal dichalcogenides (TMDs), silicene and phosphorene have been extensively investigated owing to their extraordinary mechanical, chemical, and physical properties. Furthermore, some of t...

Density functional theory (DFT) calculations using hybrid exchange-correlation functionals have been shown to provide an accurate description of the electronic structures of nanosystems. However, such calculations are often limited to small system sizes due to the high computational cost associated with the construction and application of the Hartree-Fock (HF) exchange operator. In this paper, ...

Silicene is a promising 2D Dirac material as building block for van der Waals heterostructures (vdWHs). Here we investigate the electronic properties of hexagonal boron nitride/silicene (BN/Si) vdWHs using first-principles calculations. We calculate energy band structures BN/Si/BN with different rotation angles and find that silicene are retained protected robustly by BN layers. In BN/Si/BN/Si/...

The buckling effects due to BN-bonds in BN-codoped silicene, BSi6N, on structural stability, electronic band structure, and mechanical, thermal optical properties are studied systematically by first-principle calculations within density functional theory. In the presence of BN-bonds, a high warping BSi6N indicating effect is found repulsive interaction between B N atoms. It thus breaks sublatti...