First-principles analysis of structural and opto-electronic properties of indium tin oxide

Madhvendra Nath Tripathi, Kazuhito Shida, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe

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18 Citations (Scopus)


Density functional theory (DFT) and DFT U (DFT with on-site Coulomb repulsion corrections) calculations have been carried out to study the structural and opto-electronic properties of indium tin oxide (ITO) for both the oxidized and reduced environment conditions. Some of the results obtained by DFT calculations differ from the experimental observations, such as uncertain indication for the site preference of tin atom to replace indium atom at b-site or d-site, underestimation of local inward relaxation in the first oxygen polyhedra around tin atom, and also the improper estimation of electronic density of states and hence resulting in an inappropriate optical spectra of ITO. These discrepancies of theoretical outcomes with experimental observations in ITO arise mainly due to the underestimation of the cationic 4d levels within standard DFT calculations. Henceforth, the inclusion of on-site corrections within DFT U framework significantly modifies the theoretical results in better agreement to the experimental observations. Within this framework, our calculations show that the indium b-site is preferential site over d-site for tin atom substitution in indium oxide under both the oxidized and reduced conditions. Moreover, the calculated average inward relaxation value of 0.16 Å around tin atom is in good agreement with the experimental value of 0.18 Å. Furthermore, DFT U significantly modify the electronic structure and consequently induce modifications in the calculated optical spectra of ITO.

Original languageEnglish
Article number103110
JournalJournal of Applied Physics
Issue number10
Publication statusPublished - 2012 May 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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