Prediction of indirect to direct band gap transition under tensile biaxial strain in type-I guest-free silicon clathrate Si46: A first-principles approach
We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.
Hydrogenation can open the band gap of 2D tetragonal silicene, α-SiH is semiconductors with a direct band gap of 2.436 eV whereas β-SiH is indirect band gap of 2.286 eV. The band gap of α-SiH, β-SiH and γ-SiH can be modulated via biaxial strain.
Using first principles calculations, we predicted that a direct-band-gap between 0.98 and 2.13 eV can be obtained in silicene by symmetrically and asymmetrically (Janus) functionalisation with halogen atoms and applying elastic tensile strain.
Two-dimensional binary MX2 (M = Ni, Pd and Pt; X = P and As) exhibiting a beautiful pentagonal ring network is discussed through first principles calculations.
Biaxial strain modulated the electronic structure of hydrogenated 2D tetragonal silicene
