The influence of twist angle on the electronic and phononic band of 2D twisted bilayer SiC

Abstract

Silicon carbide has a planar two-dimensional structure; therefore it is a potential material for constructing twisted bilayer systems for applications. In this study, DFT calculations were performed on four models with different twist angles. We chose angles of 21.8°, 17.9°, 13.2°, and 5.1° to estimate the dependence of the electronic and phononic properties on the twist angle. The results show that the band gap of bilayer SiC can be changed proportionally by changing the twist angle. However, there are only small variations in the band gaps, with an increment of 0.24 eV by changing the twist angle from 5.1° to 21.8°. At four considered twist angles, the band gaps decrease significantly when fixing the structure of each layer and pressing the separation distance down to 3.5 Å, 3.0 Å, 2.7 Å, and 2.5 Å. A noteworthy point is that the pressing also makes the band linearly smaller at a certain rate regardless of the twist angles. Meanwhile, the phonon bands are not affected by the value of the twist angle. The optical bands are between 900 cm⁻¹ and 1100 cm⁻¹ and the acoustic bands are between 0 cm⁻¹ and 650 cm⁻¹ at four twist angles.