Electron structure and optical absorption properties of cubic and orthorhombic NaTaO3 by density functional theory

Z. H. Li; G. Chen; J. W. Liu

doi:10.1016/j.ssc.2007.05.041

Electron structure and optical absorption properties of cubic and orthorhombic NaTaO₃ by density functional theory

Z. H. Li
, G. Chen^*
, J. W. Liu

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Jilin University
Harbin Institute of Technology
Harbin Normal University

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

49 Scopus citations

Abstract

The electronic structures of cubic (P m over(3, ̄) m) and orthorhombic NaTaO₃ (Pbnm and Pcmn) were investigated by density functional theory (DFT) method. It is shown that cubic NaTaO₃ is an indirect bandgap semiconductor, whereas, orthorhombic NaTaO₃ is a direct bandgap semiconductor at X point. The direct bandgap property is independent of space group for orthorhombic NaTaO₃. Therefore, a steady direct optical transition can occur for this compound. The absorption spectra, calculated by DFT, fit very well with that of the experimental ones. The bandgap lowering and red shift of the absorption edge are found when the crystal structure changes from orthorhombic to cubic.

Original language	English
Pages (from-to)	295-299
Number of pages	5
Journal	Solid State Communications
Volume	143
Issue number	6-7
DOIs	https://doi.org/10.1016/j.ssc.2007.05.041
State	Published - Aug 2007

Keywords

A. Semiconductors
C. Perovskite
D. Electronic band structure
D. Optical properties

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10.1016/j.ssc.2007.05.041

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@article{c99a9e55d5a448e6a195e14e39b488ab,

title = "Electron structure and optical absorption properties of cubic and orthorhombic NaTaO3 by density functional theory",

abstract = "The electronic structures of cubic (P m over(3,{\= }) m) and orthorhombic NaTaO3 (Pbnm and Pcmn) were investigated by density functional theory (DFT) method. It is shown that cubic NaTaO3 is an indirect bandgap semiconductor, whereas, orthorhombic NaTaO3 is a direct bandgap semiconductor at X point. The direct bandgap property is independent of space group for orthorhombic NaTaO3. Therefore, a steady direct optical transition can occur for this compound. The absorption spectra, calculated by DFT, fit very well with that of the experimental ones. The bandgap lowering and red shift of the absorption edge are found when the crystal structure changes from orthorhombic to cubic.",

keywords = "A. Semiconductors, C. Perovskite, D. Electronic band structure, D. Optical properties",

author = "Li, \{Z. H.\} and G. Chen and Liu, \{J. W.\}",

year = "2007",

month = aug,

doi = "10.1016/j.ssc.2007.05.041",

language = "英语",

volume = "143",

pages = "295--299",

journal = "Solid State Communications",

issn = "0038-1098",

publisher = "Elsevier Ltd",

number = "6-7",

}

TY - JOUR

T1 - Electron structure and optical absorption properties of cubic and orthorhombic NaTaO3 by density functional theory

AU - Li, Z. H.

AU - Chen, G.

AU - Liu, J. W.

PY - 2007/8

Y1 - 2007/8

N2 - The electronic structures of cubic (P m over(3, ̄) m) and orthorhombic NaTaO3 (Pbnm and Pcmn) were investigated by density functional theory (DFT) method. It is shown that cubic NaTaO3 is an indirect bandgap semiconductor, whereas, orthorhombic NaTaO3 is a direct bandgap semiconductor at X point. The direct bandgap property is independent of space group for orthorhombic NaTaO3. Therefore, a steady direct optical transition can occur for this compound. The absorption spectra, calculated by DFT, fit very well with that of the experimental ones. The bandgap lowering and red shift of the absorption edge are found when the crystal structure changes from orthorhombic to cubic.

AB - The electronic structures of cubic (P m over(3, ̄) m) and orthorhombic NaTaO3 (Pbnm and Pcmn) were investigated by density functional theory (DFT) method. It is shown that cubic NaTaO3 is an indirect bandgap semiconductor, whereas, orthorhombic NaTaO3 is a direct bandgap semiconductor at X point. The direct bandgap property is independent of space group for orthorhombic NaTaO3. Therefore, a steady direct optical transition can occur for this compound. The absorption spectra, calculated by DFT, fit very well with that of the experimental ones. The bandgap lowering and red shift of the absorption edge are found when the crystal structure changes from orthorhombic to cubic.

KW - A. Semiconductors

KW - C. Perovskite

KW - D. Electronic band structure

KW - D. Optical properties

UR - https://www.scopus.com/pages/publications/34447628342

U2 - 10.1016/j.ssc.2007.05.041

DO - 10.1016/j.ssc.2007.05.041

M3 - 文章

AN - SCOPUS:34447628342

SN - 0038-1098

VL - 143

SP - 295

EP - 299

JO - Solid State Communications

JF - Solid State Communications

IS - 6-7

ER -

Electron structure and optical absorption properties of cubic and orthorhombic NaTaO₃ by density functional theory

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Keywords

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