1 research outputs found
Straintronics in Phosphorene: Tensile vs Shear Strains and Their Combinations for Manipulating the Band Gap
We study the effects of the uniaxial tensile strain and shear deformation as
well as their combinations on the electronic properties of single-layer black
phosphorene. The evolutions of the strain-dependent band gap are obtained using
the numerical calculations within the tight-binding (TB) model as well as the
first-principles (DFT) simulations and compared with previous findings. The
TB-model-based findings show that the band gap of the strain-free phosphorene
agrees with the experimental value and linearly depends on both stretching and
shearing: increases (decreases) as the stretching increases (decreases),
whereas gradually decreases with increasing the shear. A linear dependence is
less or more similar as compared to that obtained from the ab initio
simulations for shear strain, however disagrees with a non-monotonic behaviour
from the DFT-based calculations for tensile strain. Possible reasons for the
discrepancy are discussed. In case of a combined deformation, when both strain
types (tensile/compression + shear) are loaded simultaneously, their mutual
influence extends the realizable band gap range: from zero up to the values
respective to the wide-band-gap semiconductors. At a switched-on combined
strain, the semiconductor-semimetal phase transition in the phosphorene is
reachable at a weaker (strictly non-destructive) strain, which contributes to
progress in fundamental and breakthroughs.Comment: 16 pages,5 figures, 1 tabl