Cation Disorder Limited IGZO Mobility Calculation Based on the Density Functional Theory

In this work, we present a density functional theory (DFT) based method to calculate the electrical properties of crystalline IGZO channel material. The effects of cation disorder are captured by atomic-level random cation pair switching within the DFT-generated structures. The cation disorder limited mobilities are calculated without resorting to any parameters, i.e., by directly utilizing DFT-generated samples and their Hamiltonians, yet the calculation results show remarkable agreement with experimental data. Our method enables rigorous and efficient evaluation of electrical properties for IGZO of various compositions, covering both Zn-rich and In-rich cases.