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Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Nouneh, K., Kityk, I.V., Jiri, Bila, Auluck, S., Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr., Sekkat, Z.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: ESG 2014
Subjects:
CZTS Kesterites
Cu₂ ZnSnS₄
Optical functions
DFT band structure calculations
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/34856
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spelling my.unimap-348562014-05-29T04:50:56Z Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations Ali Hussain, Reshak, Prof. Dr. Nouneh, K. Kityk, I.V. Jiri, Bila Auluck, S. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Sekkat, Z. maalidph@yahoo.co.uk CZTS Kesterites Cu₂ ZnSnS₄ Optical functions DFT band structure calculations Link to publisher's homepage at http://www.electrochemsci.org DFT analyses of band structure dispersion and of contribution of different anionic sub-groups to the studied electronic structure together with the anisotropy of optical functions were performed for the two promising solar cell crystals Cu₂ZnSnS₄ and Cu₂ZnSnSe₄. We have applied the state-of-the-art full potential linear augmented plane wave (FPLAPW) method in a scalar relativistic version. Exchange and correlation potential were introduced within a framework of the local density approximation (LDA) and gradient approximation (GGA). We show that Cu₂ZnSnS₄ as well as Cu₂ZnSnSe₄ crystals possess a direct energy band gap situated around the center of the BZ. Careful analysis of the total density of states together with the partial contribution of the particular orbital were performed for evaluations of contribution of corresponding bonds to the origin of the chemical bonds. Role of replacing of S by Se is analyzed in the details for the electronic density of states with respect to the nature of chemical bonds. The principal analysis is performed for the dispersion of the optical constants. The influence of the different chemical bonds into the dispersion of the optical functions is analyzed in order to optimize the optical features with respect to the requirements of the solar cell elements. 2014-05-29T04:49:58Z 2014-05-29T04:49:58Z 2014 Article International Journal of Electrochemical Science, vol.9, 2014, pages 955-974 1452-3981 http://dspace.unimap.edu.my:80/dspace/handle/123456789/34856 http://www.electrochemsci.org/papers/vol9/90200955.pdf en ESG
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic CZTS Kesterites
Cu₂ ZnSnS₄
Optical functions
DFT band structure calculations
spellingShingle CZTS Kesterites
Cu₂ ZnSnS₄
Optical functions
DFT band structure calculations
Ali Hussain, Reshak, Prof. Dr.
Nouneh, K.
Kityk, I.V.
Jiri, Bila
Auluck, S.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Sekkat, Z.
Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations
description Link to publisher's homepage at http://www.electrochemsci.org
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
Nouneh, K.
Kityk, I.V.
Jiri, Bila
Auluck, S.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Sekkat, Z.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Nouneh, K.
Kityk, I.V.
Jiri, Bila
Auluck, S.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Sekkat, Z.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations
title_short Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations
title_full Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations
title_fullStr Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations
title_full_unstemmed Structural, electronic and optical properties in earth-abundant photovoltaic absorber of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ from DFT calculations
title_sort structural, electronic and optical properties in earth-abundant photovoltaic absorber of cu₂znsns₄ and cu₂znsnse₄ from dft calculations
publisher ESG
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/34856
_version_ 1643797636654825472
score 13.222552

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