Tight-binding simulations for bulk and low dimensional properties of SiC

Based on an orthogonal sp3s∗sp3s∗ basis set, we report a tight-binding model and its transferable Si–C, C–C and Si–Si interatomic parameters. Our calculations are performed to study the structural properties of SiC in different configurations, namely, bulk, surface, clusters, and point defects. It is essential to involve the two-center intra-atomic parameters and the local environment dependent on-site atomic energy levels to get more accurate results for bulk and low dimensional configurations of SiC. In addition, the structural and electronic properties of higher-coordinated metallic structures are well described besides to those of lower-coordinated covalent structures. The parametrization of tight-binding model is found by a simultaneous fit to the structural and electronic structures of SiC in various bulk crystal configurations and its transferability to low dimensional systems. In this scheme, the results for surface energies, native formation energies, and stacking fault energies, as well as some medium size clusters are in reasonable accordance with the available experimental and theoretical calculations.

► We developed TB model to simulate the bulk and low dimensional of physical properties of SiC. ► Our TB model incorporates the local environment dependent on-site atomic TB energy levels. ► Energies of bulk, point and extended defects, surface, and small clusters are calculated. ► The present TB model can be extended for studying the more complex systems.