Pseudopotential calculations of nanoscale CdSe quantum dots

Journal Article · Mon Apr 01 04:00:00 EST 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.53.9579· OSTI ID:280225

Wang, L; Zunger, A ^[1]

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1. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)

A plane-wave semiempirical pseudopotential method with nonlocal potentials and spin-orbit coupling is used to calculate the electronic structure of surface-passivated wurtzite CdSe quantum dots with up to 1000 atoms. The calculated optical absorption spectrum reproduces the features of the experimental results and the exciton energies agree to within {approximately}0.1 eV over a range of dot sizes. The correct form of Coulomb interaction energy with size-dependent dielectric constant is found to be essential for such good agreement. {copyright} {ital 1996 The American Physical Society.}

• OSTI ID: 280225
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 15 Vol. 53; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ABSORPTION SPECTRA
CADMIUM SELENIDES
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
EXCITONS
PASSIVATION
PSEUDOPOTENTIAL
QUANTUM DOTS
SIZE EFFECT