Straintronics in phosphorene via tensile vs shear strains and their combinations for manipulating the band gap
In: Scientific Reports, Jg. 13 (2023), Heft 1
Online
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Zugriff:
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.
Titel: |
Straintronics in phosphorene via tensile vs shear strains and their combinations for manipulating the band gap
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Autor/in / Beteiligte Person: | Solomenko, Anastasiia G. ; Sahalianov, Ihor ; Radchenko, Taras M. ; Tatarenko, Valentyn A. |
Link: | |
Zeitschrift: | Scientific Reports, Jg. 13 (2023), Heft 1 |
Veröffentlichung: | 2023 |
Medientyp: | unknown |
ISSN: | 2045-2322 (print) |
DOI: | 10.1038/s41598-023-40541-7 |
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