Reshak, A. H. and Kogut, Y. M. and Fedorchuk, A. O. and Zamuruyeva, O. V. and Myronchuk, G. L. and Parasyuk, O. V. and Kamarudin, H. and Auluck, S. and Plucinski, K. J. and Bila, Jiri (2013) Electronic and optical features of the mixed crystals Ag0.5Pb1.75Ge(S1-xSex)(4). Journal of Materials Chemistry C, 1 (31). pp. 4667-4675. ISSN 2050-7526

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Abstract

A single crystal with the Ag0.5Pb1.75GeS3Se composition (25 mol% Ag0.5Pb1.75GeSe4) was grown and characterized. Its phase diagram was explored. The section is non-quasi-binary. The role of defects in the conductivity mechanism was explored by electrical, optical and photoconductivity measurements. The band gap value was around 2.0 eV at 100 K. Two photoconductivity maxima with lambda(m1) = 615 nm and lambda(m2) = 775 nm were dominant at 100 K. We have performed X-ray crystallographic data analysis of Ag0.5Pb1.75GeS3Se and the obtained data were used as the starting point for a comprehensive theoretical investigation of the electronic structure using the all-electron full potential linearized augmented plane wave method within density functional theory. The calculations have confirmed that the investigated compound possesses an indirect band gap of about 1.6 eV in good agreement with the experimental value. The angular momentum decomposition of the atoms projected density of states show there exists a strong hybridization between various states, and evaluated the origin of the chemical bonding.

Item Type:	Article
Additional Information:	copyright for this article belongs to M/s Royal Society of Chemistry
Subjects:	Materials Science Applied Physics/Condensed Matter
Divisions:	UNSPECIFIED
Depositing User:	Users 27 not found.
Date Deposited:	19 Aug 2026 10:12
Last Modified:	19 Aug 2026 10:12
URI:	https://npl.csircentral.net/id/eprint/3258

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