First-principles calculation on p-type conduction of (Sb, N) codoping in ZnO

Tingting Guo; Guobo Dong; Qiang Chen; Xungang Diao; Fangyuan Gao

doi:10.1016/j.jpcs.2013.08.006

First-principles calculation on p-type conduction of (Sb, N) codoping in ZnO

Tingting Guo
, Guobo Dong
, Qiang Chen^*
, Xungang Diao
, Fangyuan Gao

^*Corresponding author for this work

Beihang University

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

20 Scopus citations

Abstract

Based on first-principles calculations, (Sb, N) codoped ZnO are investigated. We find that Sb_Zn-4N_O have lower formation energy and can form p-type conduction with smaller hole effective mass. In comparation to monodoping of Sb, Sb_Zn-4N_O complex can form better p-type conductivity than Sb_Zn-2V_Zn, which may be strongly compensated by Sb_Zn defect and result in a decrease of p-type conduction. So we inferred that (Sb, N) codoping in ZnO under O-poor condition should be a realizable candidate of p-type conduction.

Original language	English
Pages (from-to)	42-47
Number of pages	6
Journal	Journal of Physics and Chemistry of Solids
Volume	75
Issue number	1
DOIs	https://doi.org/10.1016/j.jpcs.2013.08.006
State	Published - Jan 2014

Keywords

A. Electronic materials
C. Ab initio calculations
D. Crystal structure
D. Electrical properties

Access to Document

10.1016/j.jpcs.2013.08.006

Cite this

@article{1e467d82ad2747cb9a6705009943d514,

title = "First-principles calculation on p-type conduction of (Sb, N) codoping in ZnO",

abstract = "Based on first-principles calculations, (Sb, N) codoped ZnO are investigated. We find that SbZn-4NO have lower formation energy and can form p-type conduction with smaller hole effective mass. In comparation to monodoping of Sb, SbZn-4NO complex can form better p-type conductivity than SbZn-2VZn, which may be strongly compensated by SbZn defect and result in a decrease of p-type conduction. So we inferred that (Sb, N) codoping in ZnO under O-poor condition should be a realizable candidate of p-type conduction.",

keywords = "A. Electronic materials, C. Ab initio calculations, D. Crystal structure, D. Electrical properties",

author = "Tingting Guo and Guobo Dong and Qiang Chen and Xungang Diao and Fangyuan Gao",

year = "2014",

month = jan,

doi = "10.1016/j.jpcs.2013.08.006",

language = "英语",

volume = "75",

pages = "42--47",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

publisher = "Elsevier Ltd",

number = "1",

}

TY - JOUR

T1 - First-principles calculation on p-type conduction of (Sb, N) codoping in ZnO

AU - Guo, Tingting

AU - Dong, Guobo

AU - Chen, Qiang

AU - Diao, Xungang

AU - Gao, Fangyuan

PY - 2014/1

Y1 - 2014/1

N2 - Based on first-principles calculations, (Sb, N) codoped ZnO are investigated. We find that SbZn-4NO have lower formation energy and can form p-type conduction with smaller hole effective mass. In comparation to monodoping of Sb, SbZn-4NO complex can form better p-type conductivity than SbZn-2VZn, which may be strongly compensated by SbZn defect and result in a decrease of p-type conduction. So we inferred that (Sb, N) codoping in ZnO under O-poor condition should be a realizable candidate of p-type conduction.

AB - Based on first-principles calculations, (Sb, N) codoped ZnO are investigated. We find that SbZn-4NO have lower formation energy and can form p-type conduction with smaller hole effective mass. In comparation to monodoping of Sb, SbZn-4NO complex can form better p-type conductivity than SbZn-2VZn, which may be strongly compensated by SbZn defect and result in a decrease of p-type conduction. So we inferred that (Sb, N) codoping in ZnO under O-poor condition should be a realizable candidate of p-type conduction.

KW - A. Electronic materials

KW - C. Ab initio calculations

KW - D. Crystal structure

KW - D. Electrical properties

UR - https://www.scopus.com/pages/publications/84886724556

U2 - 10.1016/j.jpcs.2013.08.006

DO - 10.1016/j.jpcs.2013.08.006

M3 - 文章

AN - SCOPUS:84886724556

SN - 0022-3697

VL - 75

SP - 42

EP - 47

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

IS - 1

ER -

First-principles calculation on p-type conduction of (Sb, N) codoping in ZnO

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this