Publication date: 8th July 2026
InAs QDs are highly promising materials for advanced IR optoelectronics. However, their performance is often hindered by the presence of dense trap states at the valence band (VB). A common remediation strategy involves post-treating the InAs surface with Zn. While Zn effectively passivates the surface, a critical synthetic limitation persists: Zn cannot be directly alloyed into the internal InAs core, restricting further structural and electronic tuning.
To overcome this bottleneck, we propose an inverted alloying strategy: rather than forcing Zn into InAs, we introduce In into a surrounding Zn-based matrix. Selecting ZnTe as the ideal host due to its highly favorable lattice match with InAs, we investigate the electronic properties of an InAs@Zn1-xInxTe core-shell architecture. Our models demonstrate that In readily alloys into the ZnTe shell, systematically altering its electronic structure. Critically, by modulating the In concentration within the ZnTe shell, we can actively tune the band alignment from an initial reverse type-II – where holes are delocalized across the structure while electrons remain core-confined – to a type-I system.
Despite this successful band engineering, implementing this strategy via standard chloride-based precursors introduces a secondary challenge: the accumulation of Cl molecular orbitals near the VB, which would severely degrade the PLQY. Instead, we demonstrate that utilizing F-based precursors (e.g., InF3) effectively pushes these halide trap states much deeper in energy, yielding a trap-free valence band. Ultimately, the synergistic combination of In shell-alloying and surface fluorination can potentially provide a robust type-I architecture with clean bandgaps, offering a direct pathway to highly efficient InAs IR emitters.
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