engleski

AB INITIO MODELLING FOR MOLECULAR ELECTRONICS

Precise characterisation of metal-molecule-metal junctions and interfaces is of fundamental importance for the design of ME circuits. Contemporary research suggests that the bonding mechanism is responsible for both good stability and enchanced conductivity of the ME devices. Thorough understanding of this mechanism is essential for designing the new ME components with maximum functionality. In our recent work, it was found, that the structure of adsorbed molecules depends on coverage, and that the metal-molecular interface can not always be modelled as a simple atomic contact. An important outcome of this research will be to establish reliable models for metal-molecular interfaces. We will present results for bias-dependent transmission spectra and IVCs for DTB and OPVn for different adsorption sites and contact groups. We expect the results of this study to be important for preliminary design of new devices.

ab initio methods; molecular electronics; metal-molecular interfaces

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