Publication date: 15th December 2025
Multi-band k·p theory, combined with configuration interaction methods, is used to analyze the electronic structure of electrons, holes, excitons, trions and biexcitons in InP/ZnSe quantum dots. Insight is provided on the effect of core/shell band alignment, tetrahedral confinement, excitonic interactions and valence band mixing.
Among the main findings, we observe that:
- Conduction band offset is shallower than expected from first principle calculations, which prompts electron delocalization into the ZnSe shell. Delocalization is moderate for the ground state (1Se), but large for excited ones (1Pe, 2Se, etc).
- The different localization of ground and excited electrons makes excitonic Coulomb interactions be but a perturbative effect.
- Low-energy states of the tetrahedral quantum dots are analogous to those of spherical quantum dots, but deviations arise for large (dark red emitting) quantum dots.
- Valence band mixing is key in determining the energy, degeneracy and symmetry of valence band states. Split-off holes play a greater role than in CdSe quantum dots.
- Coulomb repulsions in negative trions and biexcitons do not suffice to induce electron delocalization into the shell. This challenges recent interpretation of experiments on Auger decay in these systems.
- Trion and biexciton binding energies can be widely modulated because of the asymmetric localization of electron and hole states.
We acknowledge support from Grant No. PID2024-162489NB-I00, funded by Ministerio de Ciencia, Innovacion y Universidades
(MICIU/AEI/10.13039/501100011033/ FEDER, EU).
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