Effect of anionic ordering on the electronic and optical properties of BaTaO2N: TB-mBJ density functional calculation

doi:10.1088/1674-1056/26/5/057101

中国物理B ›› 2017, Vol. 26 ›› Issue (5): 57101-057101.doi: 10.1088/1674-1056/26/5/057101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Effect of anionic ordering on the electronic and optical properties of BaTaO₂N: TB-mBJ density functional calculation

K Bettine, O Sahnoun, M Sahnoun, M Driz

1 LPQ3M, University Mustapha Stambouli of Mascara, Algeria;
2 University Djilali Liabes of Sidi Bel Abbes, Algeria

收稿日期:2016-11-01 修回日期:2017-02-15 出版日期:2017-05-05 发布日期:2017-05-05
通讯作者: M Sahnoun E-mail:sahnoun_cum@yahoo.fr

Effect of anionic ordering on the electronic and optical properties of BaTaO₂N: TB-mBJ density functional calculation

K Bettine¹, O Sahnoun¹, M Sahnoun¹, M Driz²

1 LPQ3M, University Mustapha Stambouli of Mascara, Algeria;
2 University Djilali Liabes of Sidi Bel Abbes, Algeria

Received:2016-11-01 Revised:2017-02-15 Online:2017-05-05 Published:2017-05-05
Contact: M Sahnoun E-mail:sahnoun_cum@yahoo.fr

摘要/Abstract

摘要： This report presents a first-principles investigation of the structural, electronic, and optical properties of perovskite oxynitrides BaTaO₂N by means of density functional theory (DFT) calculations using the full-potential linearized augmented plane wave (FP-LAPW) method. Three possible structures (P4mm, I4/mmm, and Pmma) are considered according to the TaO₄N₂ octahedral configurations. The calculated structural parameters are found to be in good agreement with the previous theoretical and experimental results. Moreover, the electronic band structure dispersion, total, and partial densities of electron states are investigated to explain the origin of bandgaps and the contribution of each orbital's species in the valence and the conduction bands. The calculated minimum bandgaps of the P4mm, I4/mmm, and Pmma structures are 1.83 eV, 1.59 eV, and 1.49 eV, respectively. Furthermore, the optical properties represented by the dielectric functions calculated for BaTaO₂N show that the I4/mmm phase absorbs the light at a large window in both the visible and UV regions, whereas the other two structures (P4mm and Pmma) are more active in the UV region. Our investigations provide important information for the potential application of this material.

关键词: first-principles calculations, perovskite oxynitrides, electronic properties, optical properties

Abstract: This report presents a first-principles investigation of the structural, electronic, and optical properties of perovskite oxynitrides BaTaO₂N by means of density functional theory (DFT) calculations using the full-potential linearized augmented plane wave (FP-LAPW) method. Three possible structures (P4mm, I4/mmm, and Pmma) are considered according to the TaO₄N₂ octahedral configurations. The calculated structural parameters are found to be in good agreement with the previous theoretical and experimental results. Moreover, the electronic band structure dispersion, total, and partial densities of electron states are investigated to explain the origin of bandgaps and the contribution of each orbital's species in the valence and the conduction bands. The calculated minimum bandgaps of the P4mm, I4/mmm, and Pmma structures are 1.83 eV, 1.59 eV, and 1.49 eV, respectively. Furthermore, the optical properties represented by the dielectric functions calculated for BaTaO₂N show that the I4/mmm phase absorbs the light at a large window in both the visible and UV regions, whereas the other two structures (P4mm and Pmma) are more active in the UV region. Our investigations provide important information for the potential application of this material.

Key words: first-principles calculations, perovskite oxynitrides, electronic properties, optical properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.Nr (Semiconductor compounds) 74.25.Gz (Optical properties) 74.62.En (Effects of disorder)

K Bettine,O Sahnoun,M Sahnoun,M Driz. Effect of anionic ordering on the electronic and optical properties of BaTaO₂N: TB-mBJ density functional calculation[J]. 中国物理B, 2017, 26(5): 57101-057101.

K Bettine, O Sahnoun, M Sahnoun, M Driz. Effect of anionic ordering on the electronic and optical properties of BaTaO₂N: TB-mBJ density functional calculation[J]. Chin. Phys. B, 2017, 26(5): 57101-057101.

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Effect of anionic ordering on the electronic and optical properties of BaTaO₂N: TB-mBJ density functional calculation

Effect of anionic ordering on the electronic and optical properties of BaTaO₂N: TB-mBJ density functional calculation

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