ISSN 2224-087X (Print)
ISSN 2224-0888 (Online)

Collected scientific papers
"Electronics and information technologies"

(In 1966-2010 published under the title "Electrical engineering")

(Certificate of State Registration 17618-6468 from February 11, 2011)

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Issue 8

Issue 8, Pages: 32-38
Computer simulations of the defects and their impact on the energy properties in In0.5Tl0.5I of substitutional solid solutions
A. Kashuba, O. Bovgyra, O. Futey, I. Semkiv, A. Franiv, N. Kashuba
Currently, the properties of semiconductors and dielectrics with a layered crystalline structure are being intensely studied. These investigations seem promising because of the presence of three different crystallographic axes ( ≠ b ≠ c), which considerably expands their practical application. Single crystals of heavy metal halogenides like TlBr - TlI and TlCl - TlBr are of interest for applications in infrared optics and Cherenkov-light detector radiators. A better opportunity to manage in wide energy range the band gap Eg for practical applications exists with varying the cationic content of InI - TlI. The latter content InI - TlI is also perspective for applications in the wide spectral range - from visible to IR regions. The titled compounds may be considered as a particular class of binary semiconducting compounds possessing promising optical parameters. The traditional crystals with heavy cations, like TlI and Tl-In-I, may serve as the suitable modeling crystals and as those for the search and design of novel crystals. They possess a rare coexistence of the ionic and covalence chemical bonds which define a huge anisotropy of the effective masses and carrier mobility. Following these reason one can expect that growth of the corresponding solid crystalline state alloys may be perspective for the design of principally new materials with coexistence the long-range-ordered and locally disordered structures. As a continuation of previous investigations, in the present work, we perform DFT study of the cationic substituted binary compounds (InxTl1-xI). The calculations were realized within the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) exchange-and-correlation functional. The interaction of electrons with the atomic cores was described with the Vanderbilt ultrasoft pseudopotentials. Computer simulations of the defects (vacancies and inter-nodal inclusions) in substitutional solid solutions (SSS) In0.5Tl0.5I are present. The dynamics of the parameters of the electron subsystem in SSS In0.5Tl0.5I has been studied theoretically making use of the pseudopotential method. The band-energy structure and density of states for the defective structures SSS In0.5Tl0.5I are present. The possibility of metallization of one of the crystallographic directions is established.
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