Silicon carbide (SiC) is a promising semiconductor material with desirable properties for many applications. SiC-based electronic devices and circuits are being developed for use in high-temperature, high-power, and high-radiation conditions under which conventional semiconductors cannot function. Additionally, it has the advantage of growing a native oxide, SiO2, by simple thermal oxidation. Despite all desirable properties, SiC-based devices still face major challenges.

The main problem of SiC-based devices is the great density of imperfections at the SiC/SiO2 interface, which not only degrades the device performance but also causes reliability problems coming from the extreme operating conditions. The quality of the interface affects the channel mobility of MOSFETs, which is the most critical parameter of devices.

In this work a hybrid functional density functional theory framework is employed to model the (0001)4H-SiC/SiO2 abrupt interface. Using this, defect energy levels in the bandgap have been calculated through the total and projected density of states. There is experimental evidence for improvement of the quality of the interface after passivation, However the atomic mechanisms of the improvement are not yet clear., Thus, the impact of various passivations on the potential defects has also been studied.

Since the interface of SiC/SiO2 is not perfectly abrupt, several atomic configurations for (0001)4H-SiC/SiO2 transition layers have also been modeled, and their effect on the bandgap, and the near interface trap density has been studied.

A DFT-based Monte Carlo carrier transport simulation technique is employed to compute the average velocities, phonon-limited and ionized-impurity-limited mobilities of the most probable transition layer structures.

Finally, since low frequency noise calculation is a powerful tool to diagnose quality and reliability of semiconductor devices, a DFT-based method is presented to calculate the current spectral noise density of the (0001)4H-SiC/SiO2 transition layers.