Electrostatic potential profile and nonlinear current in an interacting one-dimensional molecular wire

Journal of Chemical Sciences

S Lakshmi¹  Swapan K Pati1¹ 

[1] Theoretical Sciences Unit, Jawharlal Nehru Centre for Advanced Scientific Research, Jakkur Campus, Bangalore 560 064, India$$

关键词: Molecular wire;    extended Hubbard model;    potential profile;    nonlinear current;    chemisorption.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

We consider an interacting one-dimensional molecular wire attached to two metal electrodes on either side of it. The electrostatic potential profile across the wire-electrode interface has been deduced solving the Schrodinger and Poisson equations self-consistently. Since the Poisson distribution crucially depends on charge densities, we have considered different Hamiltonian parameters to model the nanoscale wire. We find that for very weak electron correlations, the potential gradient is almost zero in the middle of the wire but are large near the chain ends. However, for strong correlations, the potential is essentially a ramp function. The nonlinear current, obtained from the scattering formalism, is found to be less with the ramp potential than for weak correlations. Some of the interesting features in current-voltage characteristics have been explained using one-electron formalism and instabilities in the system.

【 授权许可】

Unknown