Design criterion based on the cohesive energy and defect patterns of VO₂ thermally induced phase transition materials

Vanadium dioxide (VO2) is one of the most widely used thermally induced phase transition materials. However, the phase transition regulation mechanism and specific modulation relationship of VO2 materials are still not entirely clear. Here, we propose a comprehensive and precise phase transition material design criterion based on the cohesive energy and defect patterns. The results revealed that the associated regulation mechanism, including the size, strain, vacancy as well as crystal plane and shape, of these materials can be determined via design criteria and first principles calculations. Moreover, the specific modulation relationship of the thickness-induced phase transition can also be confirmed by means of experiments. These findings show that our design criterion provides an effective approach for the design of VO2 thermally induced phase transition materials.