Periodic energy decomposition analysis for electronic transport studies as a tool for atomic scale device manufacturing

Abstract Atomic scale manufacturing is a necessity of the future to develop atomic scale devices with high precision. A different perspective of the quantum realm, which includes the tunnelling effect, leakage current at the atomic-scale, Coulomb blockade and Kondo effect, is inevitable for the fabrication and hence, the mass production of these devices. For these atomic-scale device development, molecular level devices must be fabricated. Proper theoretical studies could be an aid towards the experimental realities. Electronic transport studies are the basis to realise and interpret the problems happening at this minute scale. Keeping these in mind, we present a periodic energy decomposition analysis (pEDA) of two potential candidates for moletronics: phthalocyanines and porphyrins, by placing them over gold substrate cleaved at the (111) plane to study the adsorption and interaction at the interface and then, to study their application as a channel between two electrodes, thereby, providing a link between pEDA and electronic transport studies. pEDA provides information regarding the bond strength and the contribution of electrostatic energy, Pauli’s energy, orbital energy and the orbital interactions. Combining this analysis with electronic transport studies can provide novel directions for atomic/close-to-atomic-scale manufacturing (ACSM). Literature survey shows that this is the first work which establishes a link between pEDA and electronic transport studies and a detailed pEDA study on the above stated molecules. The results show that among the molecules studied, porphyrins are more adsorbable over gold substrate and conducting across a molecular junction than phthalocyanines, even though both molecules show a similarity in adsorption and conduction when a terminal thiol linker is attached. A further observation establishes the importance of attractive terms, which includes interaction, orbital and electrostatic energies, in correlating the pEDA study with the transport properties. By progressing this research, further developments could be possible in atomic-scale manufacturing in the future.