First principles study of mixed-stack charge-transfer pyromellitic diimide - diamino pyrene (PMDI - DAP) derivative

Abstract

Room temperature ferroelectric based on PMDI-DAP co-crystal (Tayi et al., 2012) was extensively investigated by means of abinitio DFT methodology. The study constitute geometry optimization, band structure calculations and potential energy surface scan of modeled polarization switching path of the mixed stack. Further, quantum chemical calculation of the charge-transport parameters of isolated molecular clusters are performed to rationalize the band structure results. We also comment on the viability of integrating the organic ferroelectric into non-volatile memory device in the light of calculated results.