Data from: First-principles investigation of surface mechanochemistry of transition metal phosphides under oxygen and benzene atmospheres

Transition metal phosphides (TMPs) have aroused widespread research
interest in the past decade due to their excellent electrical and
mechanical properties. Nonetheless, their application in micro- and
nanoelectromechanical systems (MEMS and NEMS) has not been investigated.
Here, we use density functional theory (DFT) to explore the potential of
four transition-metal phosphides to act as contact materials of MEMS/NEMS
switches. Specifically, we first investigate the thermodynamic stability
of Ru2P, RuP, Rh2P, and TiP under an oxygen environment. Then, using
benzene as the background gas, the mechanical contact cycle is modeled to
examine the process of tribopolymer formation on the surface of the
contacts, which has been reported as the major reason for conductance loss
after repeated actuation. The results show that Ru2P and Rh2P are
excellent choices for avoiding friction-induced polymerization, making
them promising contact materials for MEMS/NEMS switches.