In this work, we report on the structural and electronic properties of amorphous In2O3 obtained with ab initio molecular dynamics. Our results show crystal-like short range InO6 polyhedra having average In-O distance consistent with x-ray spectroscopy data. Structural disorder yields band tailing and localized states, which are responsible of a strong reduction of the electronic gap. Most importantly, the appearance of a peculiar O–O bond imparts n-type character to the amorphous compound and provides contribution for interpreting spectroscopic measurements on indium based oxidized systems. Our findings portray characteristic features to attribute transparent semiconductive properties to amorphous In2O3.

Characterization of amorphous In2O3: an ab initio molecular dynamics study / Aliano, Antonio; Catellani, A.; Cicero, Giancarlo. - In: APPLIED PHYSICS LETTERS. - ISSN 0003-6951. - ELETTRONICO. - 99:(211913)(2011). [10.1063/1.3664224]

Characterization of amorphous In2O3: an ab initio molecular dynamics study

ALIANO, ANTONIO;CICERO, Giancarlo
2011

Abstract

In this work, we report on the structural and electronic properties of amorphous In2O3 obtained with ab initio molecular dynamics. Our results show crystal-like short range InO6 polyhedra having average In-O distance consistent with x-ray spectroscopy data. Structural disorder yields band tailing and localized states, which are responsible of a strong reduction of the electronic gap. Most importantly, the appearance of a peculiar O–O bond imparts n-type character to the amorphous compound and provides contribution for interpreting spectroscopic measurements on indium based oxidized systems. Our findings portray characteristic features to attribute transparent semiconductive properties to amorphous In2O3.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11583/2461410
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