A physics-based empirical pseudopotential model for calculating band structures of simple and complex semiconductors

The full zone band structure is often needed for adequate simulation of semiconductor devices. It is important for devices operating under high power and high fields and determines many material properties. The computational ease and good accuracy of the empirical pseudopotential method (EPM) make it the band structure method of choice for full-zone simulations. While the EPM works well for most diamond and zincblende semiconductors, it becomes less effective for more complicated structures with larger unit cells. For these materials, more EPM parameters must be fitted while less experimental data is usually available. Through the adaption of the nonlocal atomic model potential of Heine and Animalu (Phil. Mag. vol. 12, pp. 1249-1269, 1965), we have developed a model empirical pseudopotential which, by drastically reducing the fitting parameters needed, can extend the use of the EPM to semiconductors with large unit cells. The method is effectively applied to the band structure calculations of Si, C, 3C-SiC, 4H-SiC, and 6H-SiC here.