High-throughput simulation method for monoclinic phase vanadium dioxide material point defect forming energy

Abstract

The invention discloses a high-throughput simulation method for monoclinic phase vanadium dioxide material point defect forming energy. The method comprises the following steps of: S1, construction of a monoclinic phase vanadium dioxide point defect model; S2, calculation and simulation of defect forming energy; and S3, result processing and analysis. According to the method, the relationship between vanadium dioxide intrinsic point defects and oxygen partial pressure is clear, and the atomic microstructures and electronic behaviors of the intrinsic point defects are simulated through high throughput, so that significance is provided for strengthening the oxidation resistance of VO2 thin films, improving the visible light transmittance and regulating and controlling the metal insulator transformation temperature of VO2, and positive effects are provided for the practical application of intelligent windows.

Description

technical field [0001] The invention belongs to the field of analysis and characterization of inorganic functional materials, in particular to a high-throughput simulation method for point defect formation energy of monoclinic vanadium dioxide materials. Background technique [0002] Vanadium dioxide is a thermochromic material that has attracted much attention. It has the advantages of simple structure, zero energy consumption during use, and automatic response to temperature. It has become an important research object for smart window surface film materials. Vanadium dioxide is an insulator at room temperature and belongs to the monoclinic crystal system. When the temperature rises to 68°C, vanadium dioxide rapidly undergoes a metal-insulator transition within a few femtoseconds, and the corresponding crystal structure changes from monoclinic to Tetragonal crystal system. After the metal-insulator transition occurs, vanadium dioxide changes from the transmission state of ...

AI Technical Summary

Problems solved by technology

[0004] The technical problem to be solved by the present invention is to provide a high-throughput simulation method for the formation energy of point defects in monoclinic vanadium dioxide materials, which clarifies the relationship between vanadium dioxide intrinsic point defects and oxygen partial pressure, and through high-throughput Simulations characterize the atomic microstructure and electronic behavior of point defects for enhanced VO 2 Anti-oxidation ability of thin film, increase visible light transmittance, control VO 2 The metal-insulator transition temperature is of great significance and plays a positive role in the practical application of smart windows

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