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 journalArticle

20 Citations (Scopus)

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 languageEnglish (US)
Article number023709
JournalJournal of Applied Physics
Volume111
Issue number2
DOIs
StatePublished - Jan 15 2012
Externally publishedYes

Fingerprint

energy of formation
halogens
conduction bands
substitutes
conduction
oxides
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

N-type doping in Cu2O with F, Cl, and Br : A first-principles study. / Bai, Qiong; Wang, Weichao; Zhang, Qiming; Tao, Meng.

In: Journal of Applied Physics, Vol. 111, No. 2, 023709, 15.01.2012.

Research output: Contribution to journalArticle

Bai, Qiong ; Wang, Weichao ; Zhang, Qiming ; Tao, Meng. / N-type doping in Cu2O with F, Cl, and Br : A first-principles study. In: Journal of Applied Physics. 2012 ; Vol. 111, No. 2.
@article{5e83ece4a88649e9a6bf3c6bff46d426,
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",
year = "2012",
month = "1",
day = "15",
doi = "10.1063/1.3677989",
language = "English (US)",
volume = "111",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics Publising LLC",
number = "2",

}

TY - JOUR

T1 - N-type doping in Cu2O with F, Cl, and Br

T2 - A first-principles study

AU - Bai, Qiong

AU - Wang, Weichao

AU - Zhang, Qiming

AU - Tao, Meng

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.

UR - http://www.scopus.com/inward/record.url?scp=84876806774&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84876806774&partnerID=8YFLogxK

U2 - 10.1063/1.3677989

DO - 10.1063/1.3677989

M3 - Article

AN - SCOPUS:84876806774

VL - 111

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 2

M1 - 023709

ER -