Energy band structure of CuInS2 and optical spectra of CuInS2 nanocrystals

Shabaev, A.; Mehl, M. J.; Efros, Al. L.

doi:10.1103/PhysRevB.92.035431

Energy band structure of ${CuInS}_{2}$ and optical spectra of ${CuInS}_{2}$ nanocrystals

Journal Article · Mon Jul 27 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.035431· OSTI ID:1371348

Shabaev, A. ^[1]; Mehl, M. J. ^[2]; Efros, Al. L. ^[2]

George Mason Univ., Fairfax, VA (United States)
Naval Research Lab. (NRL), Washington, DC (United States)

Using first principles calculations we describe the energy band structure of bulk CuInS₂. The energy band parameters for the multiband effective mass approximation that describes the band edges of this semiconductor are obtained by fitting them to the first principles spectra. Within the multiband effective mass approximation we develop a theoretical description for the structure of band-edge levels and optical properties of the CuInS₂ nanocrystals. For the nanocrystals of spherical shape, the optical transitions are weakly allowed between the electron and hole ground states due to the tetragonal symmetry of the crystal lattice, resulting in a large Stokes shift of photoluminescence up to 300 meV in the smallest nanocrystals. In conclusion, this theory of the band-edge optical transitions in CuInS₂ NCs can be applied to spherical NCs made of other chalcopyrite compounds.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Advanced Solar Photophysics (CASP)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1371348

Alternate ID(s):: OSTI ID: 1203806

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 3 Vol. 92; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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