Theoretical models and large-scale calculations have played a crucial role in predicting and understanding the behavior of 2D materials. Researchers at Linköping University have developed a theoretical method for predicting other three-dimensional materials that may be suitable for conversion into 2D materials.
Conversion of 3D to 2D materials
By removing specific elements from a three-dimensional parent material, known as a MAX phase, a two-dimensional material can be created. The MAX phases are a class of ternary carbides and nitrides with a general formula of Mn+1AXn, where M is an early transition metal, A is an A-group element, and X is either carbon or nitrogen.
Theoretical Method
The researchers have developed a theoretical method to predict which MAX phases can be converted into 2D materials. This method involves identifying the MAX phases that can be selectively etched to remove the A-group element, leaving behind a two-dimensional MXene material.