Electric field and ab initio simulations, application to RRAM

Published : 19 April 2017

Since several years, LETI/DCOS is engaged in a simulation effort of microscopic phenomena at the heart of oxide-based RRAM operation (made of HfO2, Ta2O5, Al2O3). The correct description of an external electric field applied to a MIM device (Metal-Insulator-Metal) is now possible thanks to two methods one by an orbital separation approach [1] the other by using the non equilibrium green function formalism [2]. In this work, we propose to develop and to handle these methods by combining already existing simulation approaches. The main goal is to study the degradation mechanisms of an oxide by following the oxygen atoms movements coupled directly to the applied external electric field. These mechanisms are not known and this study will support the optimization and characterization efforts already engaged at LETI on RRAM functional prototypes. The targeted simulations tools are SIESTA for the DFT part, and TB_SIM for the electronic transport part.

[1] S. Kasamatsu et al., « First principle calculation of charged capacitors under open-circuit using the orbital separation approach, PRB 92, 115124 (2015)

[2] M. Brandbyge et al., « Density functional method for nonequilibrium electron transport », PRB 65, 165401 (2002)

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