First principles calculations of La2O3/GaAs interface properties under biaxial strain and hydrostatic pressure

Abstract

La2O3 is a potential dielectric material with high permittivity (high-κ) for metal-oxide-semiconductor (MOS) devices. However, band offsets and oxide defects should still be concerned. Smaller band offsets and carrier traps increase leakage current, and degenerate performance of the devices. In this paper, the interface behaviors of La2O3/GaAs under biaxial strain and hydrostatic pressure are investigated, which is performed by first principles calculations based on density functional theory (DFT). Strain engineering is attempted to improve performance of the metal/La2O3/GaAs devices. First of all, we creatively realize band alignment of La2O3/GaAs interface under biaxial strain and hydrostatic pressure. The proper biaxial tensile strain can effectively increase valence band offsets (VBO) and conduction band offsets (CBO), which can be used to suppress leakage current. However, the VBO will decrease with the increase of hydrostatic pressure, indicating that performance of the devices is degenerated. Then, a direct tunneling leakage current model is used to investigate current and voltage characteristics of the metal/La2O3/GaAs. The impact of biaxial strain and hydrostatic pressure on leakage current is discussed. At last, formation energies and transition levels of oxygen interstitial (Oi) and oxygen vacancy (VO) in La2O3 are assessed. We investigate how they will affect performance of the devices.