In2Te5 is a stoichiometric compound in the In–Te system of interest for applications in phase change electronic memories and thermoelectrics. Here, we perform a computational study of the structural, dynamical, and electronic properties of the liquid, supercooled liquid, and amorphous phases of this compound by means of density functional molecular dynamics simulations. Models of the supercooled liquid and amorphous phases have been generated by quenching from the melt. The structure of the liquid phase is characterized by a mixture of defective octahedral and tetrahedral local environments of In atoms, while the amorphous phase displays a mostly tetrahedral local geometry for In atoms with corner and edge sharing tetrahedra similar to those found in the crystalline phases of the In2Te5, InTe, and In2Te3 compounds. Comparison with our previous results on liquid and amorphous In2Te3 and further data on the structural properties of liquid In2Te3 are also discussed. The analysis of the electronic properties highlights the opening of a mobility gap in In2Te5 at about 150 K below the liquidus temperature.
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7 October 2019
Research Article|
October 02 2019
Structural and electronic properties of liquid, amorphous, and supercooled liquid phases of In2Te5 from first-principles
Daniele Dragoni
;
Daniele Dragoni
a)
Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca
, Via R. Cozzi 55, I-20125 Milano, Italy
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Marco Bernasconi
Marco Bernasconi
Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca
, Via R. Cozzi 55, I-20125 Milano, Italy
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a)
Electronic mail: [email protected]
J. Chem. Phys. 151, 134503 (2019)
Article history
Received:
July 01 2019
Accepted:
September 04 2019
Citation
Daniele Dragoni, Marco Bernasconi; Structural and electronic properties of liquid, amorphous, and supercooled liquid phases of In2Te5 from first-principles. J. Chem. Phys. 7 October 2019; 151 (13): 134503. https://doi.org/10.1063/1.5117781
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