Energy band structure of CuInS2 and optical spectra of CuInS2 nanocrystals

A. Shabaev, M. J. Mehl, and Al. L. Efros
Phys. Rev. B 92, 035431 – Published 27 July 2015

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. This theory of the band-edge optical transitions in CuInS2 NCs can be applied to spherical NCs made of other chalcopyrite compounds.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 20 May 2015

DOI:https://doi.org/10.1103/PhysRevB.92.035431

©2015 American Physical Society

Authors & Affiliations

A. Shabaev

  • George Mason University, Fairfax, Virginia 22030, USA

M. J. Mehl and Al. L. Efros*

  • Naval Research Laboratory, Washington, DC 20375, USA

  • *Address correspondence to efros@nrl.navy.mil

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 92, Iss. 3 — 15 July 2015

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×