A joint experimental and theoretical framework for the
decoupling
of boron (B) doping and stoichiometric-induced modifications to the
structural properties and electronic band structure of germanium (Ge)/AlAs(001)
heterostructures is presented. The effect of B-induced stress on nearest-neighbor
Ge bonds is quantified via X-ray diffractometry and Raman spectroscopic
analysis and subsequently interpreted through the lens of density
functional perturbation theory. Similarly, experimental determination
of the energy band alignment at the p-type Ge:B/AlAs
heterointerface is understood using a density functional theory approach
to model the influence of heterointerface stoichiometry and interatomic
bonding between group IV and III–V interfacial atoms on the
valence and conduction band discontinuities. The modeled two monolayer
interatomic diffusion at the Ge/AlAs heterointerface is confirmed
via atom probe tomography analysis, demonstrating a ∼6 Å
interfacial width. These results present a unified picture of the
Ge:B/AlAs(001) material system, highlighting the influence of B on
its structural and electronic properties, and provide a path for the
engineering of such heterointerfaces through high concentration dopant
incorporation within the overlying Ge epilayer.