Ab Initio Study the Transport Properties of Alumium-Phosphorus Dopped Si Atomic Nanowire

Abstract:

We perform first-principles calculation of the transport properties of alumium-phosphorus dopped Si atomic nanowire coupled to two Al(100) nanoscale electrodes using the non-equilibrium Green formalism combined with the density-functional theory. In particular, the alumium-phosphorus dopped silicon wire with seven atoms sandwiched between the Al(100) electrodes is considered. It is found that the transport properties are sensitive to the dopping position of the alumium and the phosphorus on the silicon wire. The equilibrium conductance of the pure silicon wire is rather big, close to 3 G0, Three eigenchannels which contribute to the equilibrium conductance are fully open. All cases of the alumium-phosphorus dopping reduce the conductivity of the pure silicon wire. In particular, the conductance of the wire decreases to 0.7 G0 when a phosphorus substitutes the third silicon atom and a alumium substitutes the sixed silicon atom. The current-voltage(I-V) curves of these cases vary dramatically. The current across the wire with a phosphorus substitutes the third silicon atom and a alumium substitutes the sixed silicon atom is rather smaller than the that across the pure silicon. A detailed analysis of the transmission coefficient of the eigenchannels, the projected density of states are made to reveal the mechanism of the differences.

• Periodical: Advanced Materials Research (Volumes 391-392)
• Pages: 1128-1131
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.391-392.1128
• Online since: December 2011
• Authors: You Lin Peng, Yan Hong Zhou, Li Li Zhou
• Keywords: Alumium Phosphorus Dopping, Current-Voltage(I-V) Curves, Equilibrium Conductance

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