Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Khyzhun, Oleg Yu, Kityk, Iwan V., Fedorchuk, A. O., Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr., Auluck, Sushil, Dr., Parasyuk, Oleg V.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: American Scientific Publishers 2014
Subjects:
DFT
XPS
XRD
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/36151
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Institution: Universiti Malaysia Perlis
Language: English
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spelling my.unimap-361512014-07-10T06:49:48Z Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations Ali Hussain, Reshak, Prof. Dr. Khyzhun, Oleg Yu Kityk, Iwan V. Fedorchuk, A. O. Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, Sushil, Dr. Parasyuk, Oleg V. maalidph@yahoo.co.uk Chalcogenide Quaternary Sulfides DFT XPS XRD Link to publisher's homepage at http:///www.aspbs.com/sam Ag₂In₂GeS₆ and Ag₂InSiS₆ are two interesting quaternary-sulfide single crystals. Starting from our previous investigation on Ag₂In₂GeS₆ single crystals, the Ag₂In₂SiS₆ is investigated here. We demonstrate the effect of replacing Ge by Si on the electronic structure and the bonding properties. We have used X-ray diffraction (XRD) data for Ag₂In₂Ge(Si)S₆ single crystals as input to our theoretical calculations using the all-electron full potential linearized augmented plane wave method to solve the Kohn Sham Density Functional Theory (DFT) equations. As remarkable finding, our calculations show that, on replacing Ge by Si atom, the environment of the S atoms is changed significantly. The energy gap depends on the exchange correlation function. For the local density approximation (LDA) the energy gap is 0.76 eV, while, based on the modified Becke-Johnson approximation (mBJ), the energy gap increases to 1.98 eV. We should emphasize that this energy gap in Ag₂In₂SiS₆ is almost the same as that obtained for Ag₂In₂GeS₆ (1.96 eV). Another significant finding is that when we replace Ge by Si the conductions bands move away from the Fermi energy while the valence bands are almost unchanged. In order to support the theoretical calculation the calculated total density of states below EF (TDOS-VB) of Ag₂In₂SiS6 single crystals is compared with our experimentally measured valence-band X-ray photoelectron spectroscopy (XPS-VB). The theoretical spectrum reproduces the general features structure of the measured XPS-VB faithfully. 2014-07-10T06:49:48Z 2014-07-10T06:49:48Z 2013-04 Article Science of Advanced Materials, vol.5 (4), 2013, pages 316-327 1947-2935 http://dspace.unimap.edu.my:80/dspace/handle/123456789/36151 http://www.ingentaconnect.com/content/asp/sam/2013/00000005/00000004/art00002 http://dx.doi.org/10.1166/sam.2013.1460 en American Scientific Publishers
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 Chalcogenide Quaternary Sulfides
DFT
XPS
XRD
spellingShingle Chalcogenide Quaternary Sulfides
DFT
XPS
XRD
Ali Hussain, Reshak, Prof. Dr.
Khyzhun, Oleg Yu
Kityk, Iwan V.
Fedorchuk, A. O.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Auluck, Sushil, Dr.
Parasyuk, Oleg V.
Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
description Link to publisher's homepage at http:///www.aspbs.com/sam
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
Khyzhun, Oleg Yu
Kityk, Iwan V.
Fedorchuk, A. O.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Auluck, Sushil, Dr.
Parasyuk, Oleg V.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Khyzhun, Oleg Yu
Kityk, Iwan V.
Fedorchuk, A. O.
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Auluck, Sushil, Dr.
Parasyuk, Oleg V.
author_sort Ali Hussain, Reshak, Prof. Dr.
title Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
title_short Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
title_full Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
title_fullStr Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
title_full_unstemmed Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
title_sort electronic structure of quaternary chalcogenide ag₂in₂ge(si)s₆ single crystals and the influence of replacing ge by si: experimental x-ray photoelectron spectroscopy and x-ray diffraction studies and theoretical calculations
publisher American Scientific Publishers
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/36151
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