Ab initio study of strain and quantum confinement shaping the valence-band structure of Ge quantum wells

Germanium–silicon–germanium (Ge/SixGe1-x) heterostructures have emerged as a prominent platform for high-mobility electronic devices and hole-spin–based quantum technologies. In this work, we present an ab initio study of strained germanium, demonstrating that biaxial compressive strain in a Ge quantum well strongly alters the valence-band structure. Specifically, the strain lifts the heavy-hole/light-hole degeneracy and modifies the effective masses (significantly enhances hole mobility). Our findings offer a comprehensive theoretical description of the combined effects of strain and quantum confinement on the valence bands of Ge quantum wells, providing a solid foundation for predictive modeling of Ge-based high-mobility electronics and hole-spin qubits.