Electronic and optical properties of CuInSe2 from ab-initio calculations

Jing Feng; Bing Xiao; Jing Chao Chen

doi:10.7498/aps.56.5990

Electronic and optical properties of CuInSe₂ from ab-initio calculations

Jing Feng
, Bing Xiao
, Jing Chao Chen

Kunming University of Science and Technology

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

16 Scopus citations

Abstract

In this article, optical and electronic properties of CIS are studied from DFT calculations. For the exchange-correction energy, we employ GGA in the form of RPBE. The interactions between valence electrons and ionic core are represented by the ultrasoft pseudo potential. By analyzing the results, a mixed bonding state is found to exist in CIS, which is a strong ionic bond with a much weaker covalent bond. The interactions between Cu and Se are much stronger than that between In and Se. It was clarified that CuInSe₂ has a direct band gap. We also calculate various optical properties of this material, such as reflection index, refraction index, adsorption spectrum and dielectric constant. For the adsorption spectrum, there are six peaks: 3.1, 7.6, 10.0, 16.1, 19.0 eV, 21.0 eV and the strongest adsorption peak is located in ultraviolet region.

Original language	English
Pages (from-to)	5990-5995
Number of pages	6
Journal	Wuli Xuebao/Acta Physica Sinica
Volume	56
Issue number	10
DOIs	https://doi.org/10.7498/aps.56.5990
State	Published - Oct 2007
Externally published	Yes

Keywords

CIS
DFT
Photo-electron convection
Semiconductor
Solar energy materials

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10.7498/aps.56.5990

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abstract = "In this article, optical and electronic properties of CIS are studied from DFT calculations. For the exchange-correction energy, we employ GGA in the form of RPBE. The interactions between valence electrons and ionic core are represented by the ultrasoft pseudo potential. By analyzing the results, a mixed bonding state is found to exist in CIS, which is a strong ionic bond with a much weaker covalent bond. The interactions between Cu and Se are much stronger than that between In and Se. It was clarified that CuInSe2 has a direct band gap. We also calculate various optical properties of this material, such as reflection index, refraction index, adsorption spectrum and dielectric constant. For the adsorption spectrum, there are six peaks: 3.1, 7.6, 10.0, 16.1, 19.0 eV, 21.0 eV and the strongest adsorption peak is located in ultraviolet region.",

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year = "2007",

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T1 - Electronic and optical properties of CuInSe2 from ab-initio calculations

AU - Feng, Jing

AU - Xiao, Bing

AU - Chen, Jing Chao

PY - 2007/10

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N2 - In this article, optical and electronic properties of CIS are studied from DFT calculations. For the exchange-correction energy, we employ GGA in the form of RPBE. The interactions between valence electrons and ionic core are represented by the ultrasoft pseudo potential. By analyzing the results, a mixed bonding state is found to exist in CIS, which is a strong ionic bond with a much weaker covalent bond. The interactions between Cu and Se are much stronger than that between In and Se. It was clarified that CuInSe2 has a direct band gap. We also calculate various optical properties of this material, such as reflection index, refraction index, adsorption spectrum and dielectric constant. For the adsorption spectrum, there are six peaks: 3.1, 7.6, 10.0, 16.1, 19.0 eV, 21.0 eV and the strongest adsorption peak is located in ultraviolet region.

AB - In this article, optical and electronic properties of CIS are studied from DFT calculations. For the exchange-correction energy, we employ GGA in the form of RPBE. The interactions between valence electrons and ionic core are represented by the ultrasoft pseudo potential. By analyzing the results, a mixed bonding state is found to exist in CIS, which is a strong ionic bond with a much weaker covalent bond. The interactions between Cu and Se are much stronger than that between In and Se. It was clarified that CuInSe2 has a direct band gap. We also calculate various optical properties of this material, such as reflection index, refraction index, adsorption spectrum and dielectric constant. For the adsorption spectrum, there are six peaks: 3.1, 7.6, 10.0, 16.1, 19.0 eV, 21.0 eV and the strongest adsorption peak is located in ultraviolet region.

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KW - DFT

KW - Photo-electron convection

KW - Semiconductor

KW - Solar energy materials

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JO - Wuli Xuebao/Acta Physica Sinica

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Electronic and optical properties of CuInSe₂ from ab-initio calculations

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Keywords

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