Tuning Electronic Properties of 3C-SiC with Sodium and Mixed Li/Na/H Passivation: A Theoretical Study

This study explores the tuning of electronic properties and chemical stability of silicon carbide (3C-SiC) monolayers oriented along the [110] direction through mixed passivation with lithium (Li), sodium (Na), and hydrogen (H). Several passivation configurations were analyzed, including 1LiC-1NaSi, 1NaC-1LiSi, 1NaSi, C-H+Si-Na, C-Na+Si-H, Full-Na, C-Li+SiNa, and Full-H+NaC. Using Density Functional Theory (DFT), we calculated the electronic band structures and density of states for all configurations. The results show that sodium passivation induces metallization in the band gap across all configurations, modifying the electronic behavior of the material. However, the structures exhibit positive formation energies, indicating potential chemical instability. This research highlights the role of mixed passivation strategies in tuning the electronic properties of SiC, providing insights into its potential applications in energy storage devices and electronic materials