N-type doping in Cu2O with F, Cl, and Br: A first-principles study

Qiong Bai; Weichao Wang; Qiming Zhang; Meng Tao

doi:10.1063/1.3677989

N-type doping in Cu₂O with F, Cl, and Br: A first-principles study

Qiong Bai, Weichao Wang, Qiming Zhang, Meng Tao

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

33 Scopus citations

Abstract

The n-type doping in the cuprous oxide (Cu₂O) synthesized from an acidic solution environment has been studied by the first-principles calculations. The dopants of F, Cl, and Br in substitution of an O atom have low formation energies. They present an n-type conduction behavior with donor levels below but close to the bottom of the conduction bands. The Cl dopant has the shallowest donor level among the three halogens. The results are in good agreement with the very recent experimental results.

Original language	English (US)
Article number	023709
Journal	Journal of Applied Physics
Volume	111
Issue number	2
DOIs	https://doi.org/10.1063/1.3677989
State	Published - Jan 15 2012
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy

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title = "N-type doping in Cu2O with F, Cl, and Br: A first-principles study",

abstract = "The n-type doping in the cuprous oxide (Cu2O) synthesized from an acidic solution environment has been studied by the first-principles calculations. The dopants of F, Cl, and Br in substitution of an O atom have low formation energies. They present an n-type conduction behavior with donor levels below but close to the bottom of the conduction bands. The Cl dopant has the shallowest donor level among the three halogens. The results are in good agreement with the very recent experimental results.",

author = "Qiong Bai and Weichao Wang and Qiming Zhang and Meng Tao",

note = "Funding Information: This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-SC0002062. The computational work was done at the High Performance Computing Center of the University of Texas at Arlington.",

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AU - Zhang, Qiming

AU - Tao, Meng

N1 - Funding Information: This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-SC0002062. The computational work was done at the High Performance Computing Center of the University of Texas at Arlington.

PY - 2012/1/15

Y1 - 2012/1/15

N2 - The n-type doping in the cuprous oxide (Cu2O) synthesized from an acidic solution environment has been studied by the first-principles calculations. The dopants of F, Cl, and Br in substitution of an O atom have low formation energies. They present an n-type conduction behavior with donor levels below but close to the bottom of the conduction bands. The Cl dopant has the shallowest donor level among the three halogens. The results are in good agreement with the very recent experimental results.

AB - The n-type doping in the cuprous oxide (Cu2O) synthesized from an acidic solution environment has been studied by the first-principles calculations. The dopants of F, Cl, and Br in substitution of an O atom have low formation energies. They present an n-type conduction behavior with donor levels below but close to the bottom of the conduction bands. The Cl dopant has the shallowest donor level among the three halogens. The results are in good agreement with the very recent experimental results.

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N-type doping in Cu₂O with F, Cl, and Br: A first-principles study

Abstract

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