Abstract
We report measurements of the X-ray diffraction and X-ray photoelectron spectrum on single crystals of Ag2In2GeS6. We also present first principles calculations of the band structure and density of states using the state-of-the-art full potential augmented plane wave method with different possible approximation for the exchange correlation potential. In this paper, we make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. The theoretical results of the density of states are in reasonable agreement with the X-ray photoelectron spectroscopy (VB-XPS) measurements with respect to peak positions. The calculated density of states shows there is a strong hybridization between the states in the valence and conduction bands states. We have calculated the electron charge density distribution in the (100) and (110) planes. In the plane (100), there exists Ag, In, and S atoms, while the plane (110) Ag, S, and Ge atoms are present. The bonding properties are obtained from the charge density distributions. The calculation show that there is partial ionic and strong covalent bonding between Ag–S, In–S, and Ge–S atoms depending on Pauling electro-negativity difference of S (2.58), Ge (2.01), Ag (1.93), and In (31.78) atoms.
Similar content being viewed by others
References;
Lekse W, Moreau MA, McNerny KL, Yeon J, Halasyamani PS, Aitken JA (2009) Inorg Chem 48:7516
Lekse JW, Leverett BM, Lake CH, Aitken JA (2008) J Solid State Chem 181
Matsushita H, Katsui A (2005) J Phys Chem Solids 66:1933
Todorov TK, Reuter KB, Mitzi DB (2010) Adv Mater 22:E156
Zhou Z, Wang Y, Xu D, Zhang Y (2010) Sol Energy Mater Sol Cells 94:2042
Davydyuk GE, Myronchuk GL, Kityk IV, Danyl’chuk SP, Bozhko VV, Parasyuk OV (2011) Opt Mater 33:1302
Parasyuk OV, Piskach LV, Romanyuk YE, Olekseyuk ID, Zaremba VI, Pekhnyo VI (2005) J Alloys Compd 397:85
Fedorchuk AO, Gorgut GP, Parasyuk OV, Lakshminarayana G, Kityk IV, Piasecki M (2011) J Phys Chem Solids 72:1354
Sachanyuk VP, Gorgut GP, Atuchin VV, Olekseyuk ID, Parasyuk OV (2008) J Alloys Compd 452:348
Chmiel M, Piasecki M, Myronchuk G, Lakshminarayana G, Reshak Ali H, Parasyuk OG, Kogut Yu, Kityk IV (2012) Spectrochim Acta A 91:48
Dovgii Ya O, Kityk IV (1991) Phys Stat Sol B 166:395
Dovgii YO, Kityk IV (1991) Soviet Phys Semicond-USSR 25(10):1108
Dovgii YO, Kityk IV (1991) Kristallograiya 36(3):772
Dovgii YO, Kityk IV, Mankovskaya IG (1990) Fizika Tverdogo Tela 32(10):3170
Blaha P, Schwarz K, Madsen GKH, Kvasnicka D, Luitz J (2001) WIEN2K, an augmented plane wave + local orbitals program for calculating crystal properties. Karlheinz Schwarz, Techn. Universitat, Wien, ISBN 3-9501031-1-2
Ceperley DM, Ader BI (1980) Phys Rev Lett 45:566–569; parametrized in Perdew J P, Zunger A Phys Rev B 8:4822–4832
Ceperley DM, Ader BI (1980) Phys Rev Lett 45:566
Perdew JP, Burke S, Ernzerhof M (1996) Phys Rev Lett 77:3865
Engel E, Vosko SH (1993) Phys Rev B 47:13164
Tran F, Blaha P (2009) Phys Rev Lett 102:226401
Reshak AH, Stys D, Auluck S, Kamarudin H (2011) Mater Chem Phys 130:458
Acknowledgement
This work was supported from the institutional research concept of the project CENAKVA (No. CZ.1.05/2.1.00/01.0024), the Grant No. 152/2010/Z of the Grant Agency of the University of South Bohemia. School of Material Engineering, Malaysia University of Perlis, Malaysia. SA would like to thank NPL for the J C Bose Fellowship. For I.Kityk, his work was supported by Polish National Science Centre (under Project No. 2011/01/B/ST7/06194).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Reshak, A.H., Kityk, I.V., Parasyuk, O.V. et al. X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In2GeS6: experiment and theory. J Mater Sci 48, 1342–1350 (2013). https://doi.org/10.1007/s10853-012-6879-z
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10853-012-6879-z