Codoping Er-N to Suppress Self-Compensation Donors for Stable p-Type Zinc Oxide

Yifang Ouyang; Zhisen Meng; Xiaoming Mo; Hongmei Chen; Xiaoma Tao; Qing Peng; Yong Du

doi:10.1002/adts.201800133

Codoping Er-N to Suppress Self-Compensation Donors for Stable p-Type Zinc Oxide

Yifang Ouyang, Zhisen Meng, Xiaoming Mo, Hongmei Chen, Xiaoma Tao^*, Qing Peng^*, Yong Du

^*Corresponding author for this work

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

2 Scopus citations

Abstract

Stable p-type doping of zinc oxide (ZnO) is an unsolved but critical issue for ultraviolet optoelectronic applications despite extensive investigations. Here, an Er-N codoping strategy for defect engineering of ZnO to suppress the self-compensation of the donor-type intrinsic point defects (IPDs) over the acceptor-type ones is proposed. Via first-principles calculations, the influence of nitrogen and erbium concentration on the stability of ZnO is investigated. The complex (Er_Zn-mN_O) consisting of multiple substitutional N on O sites and one substitutional Er on Zn site is a crucial stabilizer. With an increase of the concentration of N, the absorption edges redshift to lower energy due to the impurity band broadening in the bandgap. The results suggest that codoping Er-N into the ZnO matrix is a feasible way to manufacture stable p-type ZnO.

Original language	English
Article number	1800133
Journal	Advanced Theory and Simulations
Volume	2
Issue number	2
DOIs	https://doi.org/10.1002/adts.201800133
State	Published - 1 Feb 2019
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Keywords

Er-N codoping
defect formation energy
first principles
p-type ZnO

ASJC Scopus subject areas

Statistics and Probability
Numerical Analysis
Modeling and Simulation
General

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10.1002/adts.201800133

Cite this

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title = "Codoping Er-N to Suppress Self-Compensation Donors for Stable p-Type Zinc Oxide",

abstract = "Stable p-type doping of zinc oxide (ZnO) is an unsolved but critical issue for ultraviolet optoelectronic applications despite extensive investigations. Here, an Er-N codoping strategy for defect engineering of ZnO to suppress the self-compensation of the donor-type intrinsic point defects (IPDs) over the acceptor-type ones is proposed. Via first-principles calculations, the influence of nitrogen and erbium concentration on the stability of ZnO is investigated. The complex (ErZn-mNO) consisting of multiple substitutional N on O sites and one substitutional Er on Zn site is a crucial stabilizer. With an increase of the concentration of N, the absorption edges redshift to lower energy due to the impurity band broadening in the bandgap. The results suggest that codoping Er-N into the ZnO matrix is a feasible way to manufacture stable p-type ZnO.",

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author = "Yifang Ouyang and Zhisen Meng and Xiaoming Mo and Hongmei Chen and Xiaoma Tao and Qing Peng and Yong Du",

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doi = "10.1002/adts.201800133",

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AU - Ouyang, Yifang

AU - Meng, Zhisen

AU - Mo, Xiaoming

AU - Chen, Hongmei

AU - Tao, Xiaoma

AU - Peng, Qing

AU - Du, Yong

PY - 2019/2/1

Y1 - 2019/2/1

N2 - Stable p-type doping of zinc oxide (ZnO) is an unsolved but critical issue for ultraviolet optoelectronic applications despite extensive investigations. Here, an Er-N codoping strategy for defect engineering of ZnO to suppress the self-compensation of the donor-type intrinsic point defects (IPDs) over the acceptor-type ones is proposed. Via first-principles calculations, the influence of nitrogen and erbium concentration on the stability of ZnO is investigated. The complex (ErZn-mNO) consisting of multiple substitutional N on O sites and one substitutional Er on Zn site is a crucial stabilizer. With an increase of the concentration of N, the absorption edges redshift to lower energy due to the impurity band broadening in the bandgap. The results suggest that codoping Er-N into the ZnO matrix is a feasible way to manufacture stable p-type ZnO.

AB - Stable p-type doping of zinc oxide (ZnO) is an unsolved but critical issue for ultraviolet optoelectronic applications despite extensive investigations. Here, an Er-N codoping strategy for defect engineering of ZnO to suppress the self-compensation of the donor-type intrinsic point defects (IPDs) over the acceptor-type ones is proposed. Via first-principles calculations, the influence of nitrogen and erbium concentration on the stability of ZnO is investigated. The complex (ErZn-mNO) consisting of multiple substitutional N on O sites and one substitutional Er on Zn site is a crucial stabilizer. With an increase of the concentration of N, the absorption edges redshift to lower energy due to the impurity band broadening in the bandgap. The results suggest that codoping Er-N into the ZnO matrix is a feasible way to manufacture stable p-type ZnO.

KW - Er-N codoping

KW - defect formation energy

KW - first principles

KW - p-type ZnO

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ER -

Codoping Er-N to Suppress Self-Compensation Donors for Stable p-Type Zinc Oxide

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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