Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory
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Elsevier B.V.
2014
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my.unimap-311782014-01-13T05:11:25Z Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory Ali Hussain, Reshak, Prof. Dr. Auluck, Sushil, Dr. Piasecki, Michał M. Myronchuk, G. L. Parasyuk, O. Kityk, Iwan V Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. maalidph@yahoo.co.uk sauluck@iitk.ac.in g_muronchuk@ukr.net kamarudin@unimap.edu.my Band energy gap Crystalline optical spectra Photoconductivity spectra Link to publisher's homepage at http://www.elsevier.com/ Spectral features of polycrystalline Ag 2GeS 3 samples synthesized from high-purity elements (at least 99.99 wt.% purity) in quartz ampoules evacuated to 0.1 Pa were explored. The band energy gap of Ag 2GeS 3 crystals estimated from the fundamental absorption edge and photoconductivity spectra were found to be equal to 1.98 eV and 2.16 eV, respectively. Simultaneously we have performed calculations of the band structure, total and partial density of states and the electron charge density using the ab initio FP-LAPW method. All the calculations were performed with four different exchange-correlation (xc) potentials. It was found that the effect of using different xc is very marginal on the valence band maximum (VBM) while it is dramatically shifted the conduction band minimum (CBM) towards higher energies with respect to the Fermi energy position. Our theoretical results have given a band energy gap equal to 0.40 eV (for LDA), 0.42 eV (GGA), 1.03 eV (EVGGA) and 1.30 eV (mBJ) xc potentials. Thus the underestimation of the energy gap in LDA and GGA was partially corrected in EVGGA and mBJ model. As a remarkable fact mBJ did not bring the energy band gap very close to the experimental once. We have discovered that the Ag-s states have only a small effect on the conduction bands shifts whereas Ge-s states have a strong effect in extending of the gap, while remaining the valence bands unchanged. 2014-01-13T05:11:25Z 2014-01-13T05:11:25Z 2012-07 Article Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 93, 2012, pages 274-279 1386-1425 http://www.sciencedirect.com/science/article/pii/S1386142512002739#authname_N6f666b00N6f1168f8 http://dspace.unimap.edu.my:80/dspace/handle/123456789/31178 en Elsevier B.V. |
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Universiti Malaysia Perlis |
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Asia |
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Malaysia |
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Universiti Malaysia Perlis |
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| language |
English |
| topic |
Band energy gap Crystalline optical spectra Photoconductivity spectra |
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Band energy gap Crystalline optical spectra Photoconductivity spectra Ali Hussain, Reshak, Prof. Dr. Auluck, Sushil, Dr. Piasecki, Michał M. Myronchuk, G. L. Parasyuk, O. Kityk, Iwan V Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory |
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Link to publisher's homepage at http://www.elsevier.com/ |
| author2 |
maalidph@yahoo.co.uk |
| author_facet |
maalidph@yahoo.co.uk Ali Hussain, Reshak, Prof. Dr. Auluck, Sushil, Dr. Piasecki, Michał M. Myronchuk, G. L. Parasyuk, O. Kityk, Iwan V Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. |
| format |
Article |
| author |
Ali Hussain, Reshak, Prof. Dr. Auluck, Sushil, Dr. Piasecki, Michał M. Myronchuk, G. L. Parasyuk, O. Kityk, Iwan V Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. |
| author_sort |
Ali Hussain, Reshak, Prof. Dr. |
| title |
Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory |
| title_short |
Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory |
| title_full |
Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory |
| title_fullStr |
Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory |
| title_full_unstemmed |
Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory |
| title_sort |
absorption and photoconductivity spectra of ag 2ges 3 crystal: experiment and theory |
| publisher |
Elsevier B.V. |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my:80/dspace/handle/123456789/31178 |
| _version_ |
1643796491526995968 |
| score |
13.250246 |