Screening of low-friction two-dimensional materials from high-throughput calculations using lubricating figure of merit

Abstract

Two-dimensional materials are excellent lubricants with inherent advantages. However, superlubricity has been reported for only a few of these materials. Unfortunately, other promising two-dimentional (2D) materials with different physical properties cannot be discovered or applied in production; thus, energy consumption can be greatly reduced. Here, we carry out high-throughput calculations for 1,475 2D materials and screen for low-friction materials. To set a standard, we propose, for the first time, a geometry-independent lubricating figure of merit based on the conditions for stick-slip transition and our theory of Moiré friction. For the efficient calculation of this figure of merit, an innovative approach was developed based on an improved registry index model. Through calculations, 340 materials were found to have a figure of merit lower than 10−3. Eventually, a small set of 21 materials with a figure of merit lower than 10−4 were screened out. These materials can provide diverse choices for various applications. In addition, the efficient computational approach demonstrated in this work can be used to study other stacking-dependent properties.