Reshak, A. H. and Parasyuk, O. V. and Fedorchuk, A. O. and Kamarudin, H. and Auluck, S. and Chysky, J. (2013) Optical Spectra and Band Structure of AgxGaxGe1-xSe2 (x=0.333, 0.250, 0.200, 0.167) Single Crystals: Experiment and Theory. Journal of Physical Chemistry B, 117 (48). pp. 15220-15231. ISSN 1520-6106

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Abstract

Theoretical and experimental studies of the AgxGaxGe1-xSe2 (x = 0.333, 0.250, 0.200, 0.167) single crystals are performed. These crystals possess a lot of intrinsic defects which are responsible for their optoelectronic features. The theoretical investigations were performed by means of DFT calculations using different exchange-correlation potentials. The experimental studies were carried out using the modulated VUV ellipsometry for dielectric constants and birefringence studies. The comparison of the structure obtained from X-ray with the theoretically optimized structure is presented. The crucial role of the intrinsic defect states is manifested in the choice of the exchange correlation potential used. The data may be applicable for a large number of the ternary chalcogenides which are sensitive to the presence of the local disordered states near the band edges.

Item Type:	Article
Additional Information:	Copyright for this article belongs to M/s American Chemical Society.
Subjects:	Chemistry > Physical Chemistry
Divisions:	UNSPECIFIED
Depositing User:	Users 27 not found.
Date Deposited:	03 Jul 2020 11:28
Last Modified:	03 Jul 2020 11:28
URI:	http://npl.csircentral.net/id/eprint/3104

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