The effects of N-doping and oxygen vacancy on the electronic structure and conductivity of PbTiO3

By using spin-polarized density functional theory calculations, the electron density differences, band structures and density of states of p-type N-doped PbTiO3 have been studied. In addition, the oxygen vacancy in N-doped PbTiO3 is also discussed. After the nitrogen dopant is introduced into the cr...

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Bibliographic Details
Published in半导体学报：英文版 no. 4; pp. 30 - 35
Main Author 牛培江 闫金良 孟德兰
Format Journal Article
LanguageEnglish
Published 01.04.2015
Subjects
n掺杂
密度泛函理论
导电性
氧空位
电子结构
能级移动
自旋极化
钛酸铅
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ISSN1674-4926
DOI10.1088/1674-4926/36/4/043004

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Summary:By using spin-polarized density functional theory calculations, the electron density differences, band structures and density of states of p-type N-doped PbTiO3 have been studied. In addition, the oxygen vacancy in N-doped PbTiO3 is also discussed. After the nitrogen dopant is introduced into the crystal, the N-doped PbTiO3 system is spin-polarized, the spin-down valance bands move to a high energy level and the Fermi energy level moves to the top of the valance bands, finally the band gap is narrowed. In this process, the N-doped PbTiO3 shows typical p-type semiconductor characteristics. When an oxygen vacancy and N impurity coexist in PbTiO3, there is no spin-polarized phenomenon. The conduction bands move downward and the acceptors are found to be fully compensated. The calculation results are mostly consistent with the experimental data.
Bibliography:By using spin-polarized density functional theory calculations, the electron density differences, band structures and density of states of p-type N-doped PbTiO3 have been studied. In addition, the oxygen vacancy in N-doped PbTiO3 is also discussed. After the nitrogen dopant is introduced into the crystal, the N-doped PbTiO3 system is spin-polarized, the spin-down valance bands move to a high energy level and the Fermi energy level moves to the top of the valance bands, finally the band gap is narrowed. In this process, the N-doped PbTiO3 shows typical p-type semiconductor characteristics. When an oxygen vacancy and N impurity coexist in PbTiO3, there is no spin-polarized phenomenon. The conduction bands move downward and the acceptors are found to be fully compensated. The calculation results are mostly consistent with the experimental data.
11-5781/TN
semiconductor doping; electric properties; optical band gaps; optical properties; lead titanate
ISSN:1674-4926
DOI:10.1088/1674-4926/36/4/043004