Properties of 2D Electron or Hole Gases at Tailored s-Si/SiGe Interfaces: A First-Principles Investigation

We have performed first-principles hybrid density functional theory calculations to study the formation and properties of two-dimensional electron or hole gases (2DEG or 2DHG) at s-Si/SiGe interfaces. For small Ge concentrations x < 0.25, we find a novel type of band alignment with no offset in the conduction bands, implying that a 2DEG cannot be formed, though a 2DHG can. In contrast, for x > 0.25 the band alignment suggests that either a 2DEG or 2DHG can be formed. The electronic band structure features two nearly degenerate 2DEG states at the bottom of the conduction bands, and two 2DHG states at the top of the valence band. These states can be accessed by appropriate doping and gating. Charge density plots of these states show that they feature carriers confined to the near vicinity (2--3 atomic layers) of the interface. Calculated effective masses are anisotropic, being markedly so for the 2DHG states, and in excellent agreement with experiment. This property can be exploited to create a 1D carrier gas. Our results are especially important for s-Si/SiGe-based semiconducting spin qubits for quantum computing applications.