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

被引：13

作者：

Flores, Mauricio A. ^{[1
,2
]}

Orellana, Walter ^{[3
]}

Menendez-Proupin, Eduardo ^{[4
]}

机构：

[1] Pontificia Univ Catolica Valparaiso, Fac Ciencias, Valparaiso 4950, Chile

[2] Univ San Sebastian, Fac Ingn & Tecnol, Bellavista 7, Santiago 8420524, Chile

[3] Univ Andres Bello, Dept Ciencias Fis, Sazie 2212, Santiago 0370136, Chile

[4] Univ Chile, Fac Ciencias, Dept Fis, Las Palmeras 3425, Santiago 7800003, Chile

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 125卷

关键词：

CdTe; Te antisite; Gap state; Carrier recombination; DFT plus GW; CADMIUM TELLURIDE; NATIVE DEFECTS; GAMMA-RAY; X-RAY; PHOTOLUMINESCENCE; SEMICONDUCTORS; LUMINESCENCE; MODEL;

D O I：

10.1016/j.commatsci.2016.08.044

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite (Te-Cd)(TeCd) 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 similar to 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. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：176 / 182

页数：7

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