First principle and tight-binding study of strained SnC

Abstract

We study the electronic and optical properties of strained single-layer SnC in the density functional theory (DFT) and tightbinding models. We extract the hopping parameters tight-binding Hamiltonian for monolayer SnC by considering the DFT results as a reference point. We also examine the phonon spectra in the scheme of DFT, and analyze the bonding character by using Mulliken bond population. Moreover, we show that the band gap modulation and transition from indirect to direct band gap in the compressive strained SnC. The applied tensile strain reduces the band gap and eventually the semiconductor to semimetal transition occurs for 7.5% of tensile strain. In the framework of tight-binding model, the effect of spin-orbit coupling on energy spectrum are also discussed. We indicate that while tensile strain closes the band gap, spin-orbit gap is still present which is order of ∼ 40 meV at the Γ point. The substrate effect is modeled through a staggered sub-lattice potential in the tight-binding approximation. The optical properties of pristine and strained SnC are also examined in the DFT scheme. We present the modulation of real and imaginary parts of dielectric function under applied strain.

Adsorption and Diffusion of Potassium on 2D SnC Sheets for Potential High‐Performance Anodic Applications of Potassium‐Ion Batteries

“…After the optimization of the structure with respect to the minimization of the converged total energy, the lattice constants and Sn−C bond length are found to be a = b =3.60 Å and 2.08 Å, respectively. These calculated structural values are consistent with the previous reports, such as the bond length of 2.076 Å for Sn‐C and a = b =3.60 Å …”

“…The results assert its semiconducting nature. Based on the calculations at GGA‐PBE level and HSE06 functional, the band gap of monolayer SnC is 0.91 eV and 1.73 eV, respectively which agrees well with the previous results . As depicted in Figure S2, Γ‐point is the indication of conduction band minimum (CBM), whereas M‐point corresponds to valence band maximum (VBM).…”

Tuning the magnetic properties of double transition-metal carbide CoMC (M = Ti, V, Cr, Mn, Fe, Ni) monolayers

“…In this investigation, all calculations were implemented using a first-principles method based on density functional theory (DFT), accomplished through the Vienna ab initio simulation package (VASP) code. [35][36][37] The mutual influence between electrons and nuclei was explained utilizing the projector augmented wave (PAW) method. 38 The Perdew-Burke-Ernzerhof (PBE) function, within the framework of the generalized gradient approximation (GGA), served as an approximation for the exchange-correlation potential.…”

Hole doping at Sn sublattice of the buckled honeycomb SnX (X = S and Se) monolayer: an efficient functionalization approach

“…So far, a large variety of 2D materials have been treated using first-principles calculations, which covers from the structural stability and basic properties to device performances. 2D materials can be categorized considering their chemical composition as those of I-VII group, 30,31 II-VI group, 32,33 III-V group, 34,35 IV-IV group, [35][36][37] IV-VI group, [38][39][40] and V-V group (pnictogens). 41,42 Belonging to the IV-VI group family, tin monochalcogenides are abundant and of low cost, and environmentally friendly.…”