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Updated: Jun 17, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Band offsets in InP/ZnSe nanocrystals evaluated using two-photon transitions analysis
Kirill I Russkikh1, Aleksandr A Golovatenko1, Anna V Rodina1
1Ioffe Institute, Russian Academy of Sciences, 194021 St Petersburg, Russia. sasha.pti@mail.ioffe.ru.
None:
We present a semi-analytical theoretical kp-study of the energy structure and optical transitions in spherical core-shell InP/ZnSe nanocrystals. We use the eight-band Kane model and the six-band Luttinger Hamiltonian in the spherical approximation to calculate the electron and hole energy spectra, respectively. The influence of the Coulomb interaction is considered perturbatively. The one- and two-photon absorption spectra are calculated as functions of the band offsets between the InP core and ZnSe shell. Exciton states responsible for the main features in the two-photon absorption spectra of InP/ZnSe nanocrystals are identified and the spectral dependence of the linear-circular dichroism signal is predicted. We show that in the presence of inhomogeneous broadening, the transition to the ground two-photon-active exciton state can be hidden behind intense transitions to higher-lying states. A comparison of the calculated one- and two-photon absorption spectra with the available experimental data shows that, depending on the lattice strain in the InP core, the range of possible valence band offsets is 0.85-1 eV. The determined range exceeds the natural valence band offset of 0.57 eV expected from first-principles calculations, indicating the presence of electric dipoles formed by preferential Zn-P bonds at the InP/ZnSe heterointerface.
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