Density functional theory investigation of highly conductive Ti sub-oxides for nanoelectromechanical systems (NEMS) switches*

Nanoelectromechanical (NEMS) switches are potential next-generation electronic computing devices due to their small scale, low power consumption, and (relatively) high speed. They consume 0.1 to 0.01 the power of conventional solid-state transistors. Their widespread adoption requires a new, fundamental understanding of the phenomena controlling interfacial adhesion and electrical contact resistance under in operating environments. This work focuses on conductive oxides as contact materials because of their wear resistance and resistance to a wide range of environmental degradation that plagues more traditional metallic contacts. Ti sub-oxides (Ti_nO_2n-1) are good candidates due to their metallic conductivity, environmental and low cost compared with other conductive oxides. In this work, we shed light into the questions of how amorphization and crystallization of the Ti sub-oxides occur using ab initio molecular dynamics simulations. From this, we determine the electrical conductivity of Ti sub-oxides with different phases.