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

The evolution of the nanoscale dissipative structures in a distribution of defects within the isothermally irradiated f.c.c. crystal

A kinetic model for the influence of external noises such as fluctuations of the vacancies’ generation rate and inhomogeneity of irradiated f.c.c. crystal on the formation of nanoscale modulated dissipative structure in a spatial distribution of vacancies is considered. The generation rate of vacancies all over the sites and a density of their dislocation-type sinks are modelled as independent random uniform stationary fields and with certain defined parameters of fluctuation correlations— spatial and temporal ones. Such stochastic fields can induce a spatial redistribution of vacancies that can lead to their density stationary uniform field or stochastic one. By the average value and correlation functions of these fluctuations, the conditions are determined for interacting fluctuations of the vacancies’ density, under which this homogeneous random field becomes unstable in relation to the stochastic field with a spatially periodic mean distribution of vacancies’ density. For instance, with f.c.c. nickel as a model of the irradiated functional material, the temperature dependence of spatial period d(T) of the modulated dissipative structure of vacancies’ subsystem in f.c.c. crystal is numerically forecasted and analysed, taking into account the total (‘electrochemical’ + ‘straininduced’) interaction between vacancies. Such d(T)-dependence is also determined by the kinetic characteristics of vacancies’ redistribution.The Ministry of Science and Technology, Koreahttp://www.tandfonline.com/loi/tphm202015-05-30hb201

Mutual influence of uniaxial tensile strain and point defect pattern on electronic states in graphene

The study deals with electronic properties of uniaxially stressed mono- and multi-layer graphene sheets with various kinds of imperfection: point defects modelled as resonant (neutral) adsorbed atoms or molecules, vacancies, charged impurities, and local distortions. The presence of randomly distributed defects in a strained graphene counteract the band-gap opening and even can suppress the gap occurs when they are absent. However, impurity ordering contributes to the band gap appearance and thereby re-opens the gap being suppressed by random dopants in graphene stretched along zigzag-edge direction. The band gap is found to be non-monotonic with strain in case of mutual action of defect ordering and zigzag deformation. Herewith, the minimal tensile strain required for the band-gap opening (≈12.5%) is smaller than that for defect-free graphene (≈23%), and band gap energy reaches the value predicted for maximal nondestructive strains in the pristine graphene. Effective manipulating the band gap in graphene requires balanced content of ordered dopants: their concentration should be sufficient for a significant sublattice asymmetry effect, but not so much that they may suppress the band gap or transform it into the “quasi- (or pseudo-) gap”