Density functional study on electronic properties of P-doped spinel silicon carbon nitride

We performed density functional calculations on the electronic properties of P-doped spinel silicon carbon nitride. When Si is replaced by C at the tetrahedral sites of P-doped c-Si3N4, the band gap can be adjusted, and an insulator-to-metal transition is predicted to occur at the C-to-Si ratio of 0.27. Finally, some possible examinations and potential applications for the large band-gap reduction are discussed.

Graphical abstractWe performed density functional calculations to predict the insulator-to-metal transition by replacing Si by C at the tetrahedral sites of P-doped c-Si3N4.Figure optionsDownload full-size imageDownload as PowerPoint slide