TY - JOUR
T1 - First-principles DFT + GW study of the Te antisite in CdTe
AU - Flores, Mauricio A.
AU - Orellana, Walter
AU - Menéndez-Proupin, Eduardo
N1 - Funding Information:
This work was supported by the FONDECYT Grant No. 1130437 . Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).
Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2016/12/1
Y1 - 2016/12/1
N2 - Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite (TeCd) in CdTe are addressed within the DFT + GW formalism. We find that (TeCd) induces a (+2/0) deep level at 0.99 eV above the valence band maximum, exhibiting a negative-U effect. Moreover, the calculated zero-phonon line for the excited state of (TeCd)0 corresponds closely with the ∼1.1 eV band, visible in both luminescence and absorption experiments. Our results differ from previous theoretical studies, mainly due to the well-known band gap error and the incorrect position of the band edges predicted by standard DFT calculations.
AB - Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite (TeCd) in CdTe are addressed within the DFT + GW formalism. We find that (TeCd) induces a (+2/0) deep level at 0.99 eV above the valence band maximum, exhibiting a negative-U effect. Moreover, the calculated zero-phonon line for the excited state of (TeCd)0 corresponds closely with the ∼1.1 eV band, visible in both luminescence and absorption experiments. Our results differ from previous theoretical studies, mainly due to the well-known band gap error and the incorrect position of the band edges predicted by standard DFT calculations.
KW - Carrier recombination
KW - CdTe
KW - DFT + GW
KW - Gap state
KW - Te antisite
UR - http://www.scopus.com/inward/record.url?scp=84986917949&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2016.08.044
DO - 10.1016/j.commatsci.2016.08.044
M3 - Article
AN - SCOPUS:84986917949
SN - 0927-0256
VL - 125
SP - 176
EP - 182
JO - Computational Materials Science
JF - Computational Materials Science
ER -