NDLI: Electronic Energy Structure of a Series of Chalcopyrite-Like Compounds AgGaS2–CdGa2S4

Content Provider	Springer Nature Link
Author	Lavrentiev, A. A. Gabrelyan, B. V. Dubeiko, V. A. Nikiforov, I. Ya.
Copyright Year	2002
Abstract	The effect of pseudovacancies on the density of electronic states of valence electrons in AgGaS$_{2}$, CdGa$_{2}$S$_{4}$, and InPS$_{4}$ is studied both experimentally, by means of X-ray spectroscopy, and theoretically, by calculating the partial densities of electronic states using the local coherent potential. The compounds under study are the derivatives of the sphalerite structural type (doubled cell) with gradually increasing deficiency of metals from $$Ag_4^I Ga_4^{III} S_8 $$ to $$\square _2^{II} Cd_2^{II} Ga_4^{III} S_8 $$ and further to $$\square _2^{III} In_2^{III} \square _2^V P_2^V S_8 $$ , where $$\square $$ is a vacancy. The environment of the metal atoms remains tetrahedral, while that of the sulfur atoms changes with increasing number of vacancies from four (AgGaS$_{2}$) to three (CdGa$_{2}$S$_{4}$) and two (InPS$_{4}$). For the compounds under study, SK and PK X-ray emission and absorption spectra were recorded at a resolution of about 0.2 eV, and the local partial densities of states were calculated for all components of the compounds. The theoretical curves practically coincide in shape and energy position of fine structure elements with the corresponding experimental curves. This allowed reliable conclusions about the energy positions of electronic states at the top of the valence band and about the dependence of the SK emission and absorption spectra in the series of compounds under study on variation of the crystal structure and on the chemical composition of the nearest surroundings of sulfur atoms.
Starting Page	69
Ending Page	79
Page Count	11
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	43
Issue Number	1
e-ISSN	15738779
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2002-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Inorganic Chemistry Physical Chemistry Atoms, Molecules, Clusters and Plasmas
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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