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

**Authors:** Mehmet Gokhan Sensoy, Shihan Qin, Zhen Jiang, Maarten P. de Boer, Robert W. Carpick, Andrew M. Rappe
**Journal:** ACS Applied Materials & Interfaces\
**DOI:** [https://doi.org/10.1021/acsami.5c00370](https://doi.org/10.1021/acsami.5c00370)
**Corresponding Author:** Andrew M. Rappe ([[e-mail]](mailto:[e-mail]))\
**Publication Date:** 2025

## Overview

This repository contains the complete set of computational data supporting the findings of the above-referenced publication. The research uses Density Functional Theory (DFT) to investigate four transition-metal phosphides (RuP, Ru~2~P, Rh~2~P, and TiP) as potential contact materials for micro- and nanoelectromechanical systems (MEMS/NEMS) switches. The dataset systematically explores their surface oxidation thermodynamics and resistance to friction-induced polymer...,