Browsing by Author "Bhatia, Pradeep"

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Electronic properties and mechanical strength of ?-phosphorene nano-ribbons
(American Institute of Physics Inc., 2016) Swaroop, Ram; Bhatia, Pradeep; Kumar, Ashok
We have performed first principles calculations to find out the effect of mechanical strain on the electronic properties of zig-zag edged nano ribbons of ?-phosphorene. It is found that electronic band-gap get opened-up to 2.61 eV by passivation of the edges of ribbons. Similarly, the mechanical strength is found to be increase from 1.75GPa to 2.65GPa on going from unpassivated nano ribbons to passivated ones along with the 2% increase in ultimate tensile strain. The band-gap value of passivated ribbon gets decreased to 0.43 eV on applying strain up to which the ribbon does not break. These tunable properties of ?-phospherene with passivation with H-Atom and applying mechanical strain offer its use in tunable nano electronics.
Electronic Properties and Mechanical Strength of β- Phosphorene Nano-ribbons
(AIP Publishing, 2016) Swaroop, Ram; Bhatia, Pradeep; Kumar, Ashok
We have performed first principles calculations to find out the effect of mechanical strain on the electronic of zig-zag edged nano ribbons of β-phosphorene. It is found that electronic get opened-up to 2.61 eV by of the edges of ribbons. Similarly, the mechanical strength is found to be increase from 1.75 GPa to 2.65 GPa on going from unpassivated nano ribbons to passivated ones along with the 2% increase in ultimate tensile strain. The value of passivated ribbon gets decreased to 0.43 eV on applying strain up to which the ribbon does not break. These tunable of β-phospherene with with H-atom and applying mechanical strain offer its use in tunable nano electronics.
Shape-dependent electronic properties of blue phosphorene nano-flakes
(American Institute of Physics Inc., 2016) Bhatia, Pradeep; Swaroop, Ram; Kumar, Ashok
In recent year's considerable attention has been given to the first principles method for modifying and controlling electronic properties of nano-materials. We performed DFT-based calculations on the electronic properties of zigzag-edged nano-flakes of blue phosphorene with three possible shapes namely rectangular, triangular and hexagonal. We observed that HOMO-LUMO gap of zigzag phosphorene nano-flakes with different shapes is ?2.9 eV with H-passivations and ?0.7-1.2 eV in pristine cases. Electronic properties of blue phosphorene nano-flakes show the strong dependence on their shape. We observed that distributions of molecular orbitals were strongly affected by the different shapes. Zigzag edged considered nanostructures are non-magnetic and semiconducting in nature. The shape dependent electronic properties may find applications in tunable nano-electronics. ? 2016 Author(s).
Tunable electronic and dielectric properties of b-phosphorene nanoflakes for optoelectronic applications
(Royal Society of Chemistry, 2016) Bhatia, Pradeep; Swaroop, Ram; Kumar, Ashok
Since the discovery of α-phosphorene, it has drawn considerable attention because of its possible exfoliation as single layers. We report electronic and dielectric properties of β-phosphorene nanoflakes in various configurations using density functional theory. Armchair edge nanoflakes with various shapes are magnetic semiconductors while hydrogen passivated edge structures are non-magnetic semiconductors with energy gap in the range of ∼2.3–2.7 eV which is suitable for solar cell applications. Dielectric functions are highly anisotropic in the low energy range and become isotropic above 10 eV energy. The calculated static dielectric constant shows strong dependence on the shape and edge structure of the considered nanoflakes. We found significantly large plasmonic energy differences for nanoflakes with a particular shape but having different edge configurations. Our results demonstrate that electron energy loss spectroscopy may be useful to determine the various shapes and edge configurations of β-phosphorene nanoflakes. The tunable energy gap and dielectric response make the considered nanoflakes potential candidates for optoelectronic device applications.