Bhatia, PradeepSwaroop, RamKumar, Ashok2017-08-092024-08-132017-08-092024-08-132016Bhatia, P., Swaroop, R., & Kumar, A. (2016). Shape-dependent electronic properties of blue phosphorene nano-flakes. Paper presented at the AIP Conference Proceedings.9.78E+120094243X10.1063/1.4946649https://kr.cup.edu.in/handle/32116/316In 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).enConference Paperhttps://aip.scitation.org/doi/abs/10.1063/1.4946649