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الخصائص التركيبية والالكترونية لشرائط نانوية من الفسفورين المطعم باستعمال حسابات المبادئ الاساسية == Structural and Electronic Properties of Doped Phosphorene nanoribbons using First - Principle Calculations
Author name:
سارة جليل احمد
Supervisor name:
حمد رحمن جبر
General topic:
Physics
Specific topic:
Solid State and Materials Physics
Degree:
Master
University:
University of Babylon - College Of Education For Pure Sciences - Physics Department
Language:
English
University location:
Babylon
First pages:
26T1854 - p.pdf
Abstract:
The doping effect of boron, aluminum, and carbon on black and blue phosphorene nanoribbon (PNRs) is investigated using density functional theory (DFT) in the framework of Perdew, Burke, and Ernzerhof (PBE) functional with 6 - 31G basis set. The effect of doping on the total energy, band gap, ionization potential, electron affinity, Fermi energy, highest occupied (EHOMO) and lowest unoccupied molecular orbital (ELUMO), and density of state have been studied. The results show that the values of the ionization potential, electron affinity and Fermi energy for pristine black PNRs are larger than those of pristine blue PNRs. Also, the energy gap for pristine blue PNRs is slightly smaller than those of pristine black PNRs. In general, the pristine PNRs is a semiconductor with energy gap of blue phosphorene )0.0184( and energy gap of black phosphorene (0.0185) eV. Our results indicate that the highest value of EHOMO is for black phosphorene ( - 5.60eV), these values show that a propensity of phosphorene to donate electrons and smaller value of ELUMO is for blue phosphorene ( - 5.58eV), these values show that a propensity of the phosphorene to accepter electrons. We found that the doping of phosphorene nanoribbon with boron and carbon leading to increase in the energy gap, and the increasing in black phosphorene is very small. On the other hand, the energy gap of aluminum doped phosphorene are smaller than those of pristine for black phosphorene while the energy gaps of aluminum doped phosphorene are larger than those of pristine for blue phosphorene. In the aluminum doped phosphorene, the highest of peaks becomes less, the conduction and valence bands are less with the highest number of density of states. The results also show fluctuations in the converged energy gap and valence bandwidth of black and blue phosphorene due to shape variation. Finally, it is concluded that band gap of phosphorene nanoribbon depends strongly on the type of addition
