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Author Bhatia, Pradeep ♦ Swaroop, Ram ♦ Kumar, Ashok
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword NANOSCIENCE AND NANOTECHNOLOGY ♦ COMPUTERIZED SIMULATION ♦ DENSITY FUNCTIONAL METHOD ♦ DISTRIBUTION ♦ ELECTRICAL PROPERTIES ♦ ELECTRONIC STRUCTURE ♦ NANOSTRUCTURES ♦ PASSIVATION
Abstract 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.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-06
Publisher Place United States
Volume Number 1728
Issue Number 1


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