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In this paper, the stability, electronic structure, optical properties, and work function of GaN/g-C3N4 heterojunction are studied by using the first principle plane wave ultra-soft pseudopotential method based on density functional theory. The electric field effect is also considered. The results show that the total energy of the three stacking modes changes little with the two dispersion correction methods, and the total energy of mode II is the lowest, indicating that the structure of mode II is the most stable. The lattice mismatch ratio and lattice mismatch energy of GaN/g-C3N4 van der Waals heterojunction are very low, indicating that the heterojunction has good stability. The heterojunction retains the basic electronic properties of GaN and g-C3N4 to a great extent and can be used as a direct bandgap semiconductor material. It can be known from the work function and differential charge diagram that the charge on the heterojunction interface is transferred from GaN to g-C3N4, and a built-in electric field directed by g-C3N4 to GaN is formed at the interface. The built-in electric field of the heterojunction can effectively separate the photogenerated electron-hole pairs, which is conducive to improving the photocatalytic ability of the system. Further analysis shows that the applied electric field reduces the bandgap of GaN/g-C3N4 heterostructure to varying degrees. It makes it easier for electrons to transition from valence band to conduction band, which is conducive to improving the photocatalytic activity of the system. In addition, when the applied electric field is -0.6 V/? and 0.5 V/?, the semiconductor metal phase transition occurs in the heterojunction. When the applied electric field is higher than 0.3 V/? and lower than -0.4 V/?, the energy band arrangement of the heterojunction transitions from type I to type II. This can better realize the separation of photogenerated electron-hole pairs and further improve the photocatalytic activity of the system. Therefore, the construction of heterojunction and application of external electric field proposed in this paper are effective means to improve the photocatalytic activity of the system.

wuli xuebao

First-principles study of influence of electric field on electronic structure and optical properties of GaN/g-C&lt;sub&gt;3&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt; heterojunction