We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe and of their interface. We employed the local-density approximation-1/2 self-energy correction scheme [L. G. Ferreira, M. Marques, and L. K. Teles, Phys. Rev. B 78, 125116 (2008)] to obtain improved band gaps and band offsets, as well as spin-orbit coupling to further correct the valence band edges. Our results are in good agreement with experimental values for bulk band gaps and reproduce the staggered band alignment characteristic of this system. We found that the spin-orbit effect is of considerable importance for the bulk band gaps, but has little impact on the band offset of this particular system. Moreover, the electronic structure calculated along the 61.4 Å transition region across the CdSe/CdTe interface shows a non-monotonic variation of the bandgap in the range 0.8-1.8 eV. This finding may have important implications to the absorption of light along the interface between these two materials in photovoltaic applications.
Skip Nav Destination
Article navigation
1 April 2012
Research Article|
April 06 2012
Ab initio calculation of the CdSe/CdTe heterojunction band offset using the local-density approximation-1/2 technique with spin-orbit corrections
M. Ribeiro, Jr.;
M. Ribeiro, Jr.
a)
1
Centro de Pesquisas Avançadas Wernher von Braun
, Av. Alice de Castro P. N. Mattosinho 301, Campinas 13098-392, SP, Brazil
Search for other works by this author on:
L. R. C. Fonseca;
L. R. C. Fonseca
2
Center for Semiconductor Components, State University of Campinas
, R. Pandia Calógeras 90, Campinas 13083-870, SP, Brazil
Search for other works by this author on:
T. Sadowski;
T. Sadowski
3Department of Chemical,
Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut
, 97 North Eagleville Road, Storrs, Connecticut 06269, USA
Search for other works by this author on:
R. Ramprasad
R. Ramprasad
3Department of Chemical,
Materials and Biomolecular Engineering, Institute of Materials Science, University of Connecticut
, 97 North Eagleville Road, Storrs, Connecticut 06269, USA
Search for other works by this author on:
a)
Electronic mail: maurofsrj@gmail.com. Also at Departamento de Física dos Materiais e Mecânica, Instituto de Física, Universidade de São Paulo, São Paulo 05315-970, SP, Brazil.
J. Appl. Phys. 111, 073708 (2012)
Article history
Received:
January 24 2012
Accepted:
February 27 2012
Citation
M. Ribeiro, L. R. C. Fonseca, T. Sadowski, R. Ramprasad; Ab initio calculation of the CdSe/CdTe heterojunction band offset using the local-density approximation-1/2 technique with spin-orbit corrections. J. Appl. Phys. 1 April 2012; 111 (7): 073708. https://doi.org/10.1063/1.3699054
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00
Citing articles via
Related Content
Exact Magnetic Knots Induced by Ferreira’s Hopfions
AIP Conference Proceedings (March 2010)
Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors
AIP Advances (July 2011)
Assessment of atmospheric models for tele‐infrasonic propagation
J Acoust Soc Am (April 2005)
Tele-infrasonic studies of hard-rock mining explosions
J. Acoust. Soc. Am. (July 2007)
Theoretical study of InN/GaN short period superlattices to mimic disordered alloys
J. Appl. Phys. (June 2014)