Computational-guided design of neuromorphic materials*

Chemical or electrical doping is an efficient means to improve and control carrier transport and charge injection in materials. Based on a computational-guided experiment, we demonstrate the facile intercalation of chromocene (CrC_P2), an organometallic molecule into the van der Waals (vdW) gap of 2D-based HfS₂. CrC_P2 behaves as pseudo-alkali metals electrostatically doping the host system. The designed HfS₂-CrC_P2 2D-based vdW hybrid system revealed multi-switching capabilities with ultrahigh dynamical control of over 400 folds (i.e., from 1.8 μ/cm to 741 μ/cm) of the cross-planar electrical conductivity. Our findings show a promising route to create an organic/inorganic interface that tunes and tailor the properties of host materials for novel device applications such as quantum and neuromorphic information processing.