First-principles DFT + GW study of the Te antisite in CdTe

Mauricio A. Flores; Walter Orellana; Eduardo Menéndez-Proupin

doi:10.1016/j.commatsci.2016.08.044

First-principles DFT + GW study of the Te antisite in CdTe

Mauricio A. Flores, Walter Orellana, Eduardo Menéndez-Proupin

Exact Sciences School

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite (Te_Cd) in CdTe are addressed within the DFT + GW formalism. We find that (Te_Cd) 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 (Te_Cd)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.

Original language	English
Pages (from-to)	176-182
Number of pages	7
Journal	Computational Materials Science
Volume	125
DOIs	https://doi.org/10.1016/j.commatsci.2016.08.044
Publication status	Published - 1 Dec 2016

Keywords

Carrier recombination
CdTe
DFT + GW
Gap state
Te antisite

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2016.08.044

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title = "First-principles DFT + GW study of the Te antisite in CdTe",

abstract = "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.",

keywords = "Carrier recombination, CdTe, DFT + GW, Gap state, Te antisite",

author = "Flores, {Mauricio A.} and Walter Orellana and Eduardo Men{\'e}ndez-Proupin",

note = "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: {\textcopyright} 2016 Elsevier B.V.",

year = "2016",

month = dec,

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doi = "10.1016/j.commatsci.2016.08.044",

language = "English",

volume = "125",

pages = "176--182",

journal = "Computational Materials Science",

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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

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DO - 10.1016/j.commatsci.2016.08.044

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AN - SCOPUS:84986917949

SN - 0927-0256

VL - 125

SP - 176

EP - 182

JO - Computational Materials Science

JF - Computational Materials Science

ER -

First-principles DFT + GW study of the Te antisite in CdTe

Abstract

Keywords

ASJC Scopus subject areas

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