Electronic structure of phosphorus dopants in ZnO

Woo Jin Lee; Joongoo Kang; K. J. Chang

doi:10.1016/j.physb.2005.12.175

Electronic structure of phosphorus dopants in ZnO

Woo Jin Lee
, Joongoo Kang
, K. J. Chang

Department of Physics and Chemistry

Korea Advanced Institute of Science and Technology

Research output: Contribution to journal › Conference article › peer-review

16 Scopus citations

Abstract

We study the defect properties of P dopants in ZnO through first-principles pseudopotential calculations. Because of the large size-mismatch between the P and O atoms, the acceptor level of a substitutional P (P_O) at an O lattice site is deeper than for N acceptors. A substitutional P (P_Zn) at a Zn antisite is found to be the dominant donor. Under Zn-rich condition, the P_Zn donors are abundant, leading to n-type ZnO. As going to O-rich condition, Zn vacancies (V_Zn) are energetically more favorable than the P_O acceptors. Energy-lowering interactions between the P_Zn defect and two Zn vacancies stabilizes the formation of a P_Zn-2V_Zn complex, with a shallow acceptor level. This defect complex is suggested to be an important species in giving p-type ZnO together with the Zn vacancy.

Original language	English
Pages (from-to)	699-702
Number of pages	4
Journal	Physica B: Condensed Matter
Volume	376-377
Issue number	1
DOIs	https://doi.org/10.1016/j.physb.2005.12.175
State	Published - 1 Apr 2006
Event	Proceedings of the 23rd International Conference on Defects in Semiconductors - Duration: 24 Jul 2005 → 29 Jul 2005

Bibliographical note

Funding Information:
This work was supported by the Korea Ministry of Commerce, Industry and Energy.

Keywords

First-principles calculations
P-type doping
Phosphorus
Zinc oxide

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10.1016/j.physb.2005.12.175

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title = "Electronic structure of phosphorus dopants in ZnO",

abstract = "We study the defect properties of P dopants in ZnO through first-principles pseudopotential calculations. Because of the large size-mismatch between the P and O atoms, the acceptor level of a substitutional P (PO) at an O lattice site is deeper than for N acceptors. A substitutional P (PZn) at a Zn antisite is found to be the dominant donor. Under Zn-rich condition, the PZn donors are abundant, leading to n-type ZnO. As going to O-rich condition, Zn vacancies (VZn) are energetically more favorable than the PO acceptors. Energy-lowering interactions between the PZn defect and two Zn vacancies stabilizes the formation of a PZn-2VZn complex, with a shallow acceptor level. This defect complex is suggested to be an important species in giving p-type ZnO together with the Zn vacancy.",

keywords = "First-principles calculations, P-type doping, Phosphorus, Zinc oxide",

author = "Lee, \{Woo Jin\} and Joongoo Kang and Chang, \{K. J.\}",

note = "Funding Information: This work was supported by the Korea Ministry of Commerce, Industry and Energy.; Proceedings of the 23rd International Conference on Defects in Semiconductors ; Conference date: 24-07-2005 Through 29-07-2005",

year = "2006",

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day = "1",

doi = "10.1016/j.physb.2005.12.175",

language = "English",

volume = "376-377",

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journal = "Physica B: Condensed Matter",

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TY - JOUR

T1 - Electronic structure of phosphorus dopants in ZnO

AU - Lee, Woo Jin

AU - Kang, Joongoo

AU - Chang, K. J.

N1 - Funding Information: This work was supported by the Korea Ministry of Commerce, Industry and Energy.

PY - 2006/4/1

Y1 - 2006/4/1

N2 - We study the defect properties of P dopants in ZnO through first-principles pseudopotential calculations. Because of the large size-mismatch between the P and O atoms, the acceptor level of a substitutional P (PO) at an O lattice site is deeper than for N acceptors. A substitutional P (PZn) at a Zn antisite is found to be the dominant donor. Under Zn-rich condition, the PZn donors are abundant, leading to n-type ZnO. As going to O-rich condition, Zn vacancies (VZn) are energetically more favorable than the PO acceptors. Energy-lowering interactions between the PZn defect and two Zn vacancies stabilizes the formation of a PZn-2VZn complex, with a shallow acceptor level. This defect complex is suggested to be an important species in giving p-type ZnO together with the Zn vacancy.

AB - We study the defect properties of P dopants in ZnO through first-principles pseudopotential calculations. Because of the large size-mismatch between the P and O atoms, the acceptor level of a substitutional P (PO) at an O lattice site is deeper than for N acceptors. A substitutional P (PZn) at a Zn antisite is found to be the dominant donor. Under Zn-rich condition, the PZn donors are abundant, leading to n-type ZnO. As going to O-rich condition, Zn vacancies (VZn) are energetically more favorable than the PO acceptors. Energy-lowering interactions between the PZn defect and two Zn vacancies stabilizes the formation of a PZn-2VZn complex, with a shallow acceptor level. This defect complex is suggested to be an important species in giving p-type ZnO together with the Zn vacancy.

KW - First-principles calculations

KW - P-type doping

KW - Phosphorus

KW - Zinc oxide

UR - https://www.scopus.com/pages/publications/33645168116

U2 - 10.1016/j.physb.2005.12.175

DO - 10.1016/j.physb.2005.12.175

M3 - Conference article

AN - SCOPUS:33645168116

SN - 0921-4526

VL - 376-377

SP - 699

EP - 702

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 1

T2 - Proceedings of the 23rd International Conference on Defects in Semiconductors

Y2 - 24 July 2005 through 29 July 2005

ER -

Electronic structure of phosphorus dopants in ZnO

Abstract

Bibliographical note

Keywords

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