✦ LIBER ✦

Ab initio simulation of the electronic structure of Ta2O5crystal modifications

✍ Scribed by T. V. Perevalov, A. V. Shaposhnikov

Book ID: 120804351
Publisher: Springer
Year: 2013
Tongue: English
Weight: 254 KB
Volume: 116
Category: Article
ISSN: 1063-7761
DOI: 10.1134/S1063776113040158

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✦ Synopsis

Ab initio simulation of the electronic structure crystalline β and δ phases of tantalum(V) oxide (Ta 2 O 5 ), representing a promising dielectric material for microelectronics, has been carried out. Both ideal crystals and those with neutral oxygen vacancies in various coordination positions have been studied. The simulation has been performed using the density functional theory with hybrid functionals involving the Har tree-Fock exchange energy. This approach gives a correct description of the bandgap width: 4.1 eV for β Ta 2 O 5 and 3.1 eV for δ Ta 2 O 5 . The energy levels related to oxygen vacancies in various positions have been determined for the spectra of electron states in β and δ Ta 2 O 5 polymorphs. It is established that the presence of oxygen vacancies in Ta 2 O 5 crystal modifications leads to the formation of characteristic absorption peaks in their electron energy loss spectra.

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