Energy band structure of and optical spectra of nanocrystals
Abstract
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.
- Authors:
-
- George Mason Univ., Fairfax, VA (United States)
- Naval Research Lab. (NRL), Washington, DC (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Advanced Solar Photophysics (CASP)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1371348
- Alternate Identifier(s):
- OSTI ID: 1203806
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 92; Journal Issue: 3; Related Information: CASP partners with Los Alamos National Laboratory (lead); University of California, Irvine; University of Colorado; Colorado School of Mines; George Mason University; Los Alamos National Laboratory; University of Minnesota; National Renewable Energy Laboratory; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; solar (photovoltaic); solar (fuels); solid state lighting; bio-inspired; electrodes - solar; defects; charge transport; materials and chemistry by design; optics; synthesis (novel materials); synthesis (scalable processing)
Citation Formats
Shabaev, A., Mehl, M. J., and Efros, Al. L. Energy band structure of CuInS2 and optical spectra of CuInS2 nanocrystals. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.035431.
Shabaev, A., Mehl, M. J., & Efros, Al. L. Energy band structure of CuInS2 and optical spectra of CuInS2 nanocrystals. United States. https://doi.org/10.1103/PhysRevB.92.035431
Shabaev, A., Mehl, M. J., and Efros, Al. L. Mon .
"Energy band structure of CuInS2 and optical spectra of CuInS2 nanocrystals". United States. https://doi.org/10.1103/PhysRevB.92.035431. https://www.osti.gov/servlets/purl/1371348.
@article{osti_1371348,
title = {Energy band structure of CuInS2 and optical spectra of CuInS2 nanocrystals},
author = {Shabaev, A. and Mehl, M. J. and Efros, Al. L.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.92.035431},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 3,
volume = 92,
place = {United States},
year = {Mon Jul 27 00:00:00 EDT 2015},
month = {Mon Jul 27 00:00:00 EDT 2015}
}
Web of Science
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