Abstract
Transport properties of free-standing ultrathin pristine and alloyed nanowires of noble metals (Ag, Au, Cu, Pt, AgAu, AgCu, AgPt, AuCu, AuPt and CuPt) with various topologies (linear, ladder and double zigzag (DZZ)) have been studied using non-equilibrium Green’s function (NEGF) technique, based on density functional theory (DFT) as implemented in TranSIESTA. Compared to pristine nanowires of linear topology (Ag, Au, Cu and Pt), corresponding alloyed nanowires show diffusive/non-ballistic conductance, a result of decrease in mean free path on alloying. However, pristine and alloyed nanowires of ladder and DZZ (DZZ1, DZZ2 and DZZ3) topologies are found to show ballistic behaviour, a consequence of increase in coordination number as one moves from linear to ladder and finally DZZ topology, leading to increased mean free path and hence ballistic transport. For all the studied topologies of pristine metallic nanowires the current generally increases linearly with the Vbias. However, the possibility of NDC (negative differential conductance) effect of alloyed nanowires has been observed. The I–V characteristics of the AgPt nanowires with linear and DZZ1 topologies; CuPt nanowires of all the topologies; AuPt nanowires with DZZ1 and DZZ2 topologies and AgPt nanowire with DZZ1 topology are found to show tunnel diode like characteristic.
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