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First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5.

S Caravati¹, D Colleoni, R Mazzarello

¹Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|June 16, 2011

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Nitrogen doping in germanium-antimony-telluride (Ge2Sb2Te5) materials primarily occurs in molecular form. This segregation at grain boundaries during crystallization influences grain size and raises the crystallization temperature.

Area of Science:

Materials Science
Computational Materials Science
Solid State Physics

Background:

Germanium-antimony-telluride (Ge2Sb2Te5) is a key phase-change material used in data storage.
Understanding dopant behavior is crucial for optimizing material properties.
Nitrogen (N) doping is explored to modify the crystallization and structural characteristics of Ge2Sb2Te5.

Purpose of the Study:

To investigate the structural, electronic, and vibrational properties of amorphous and cubic Ge2Sb2Te5 doped with nitrogen.
To determine the energetic feasibility of nitrogen incorporation in different forms (atomic vs. molecular) and phases (amorphous vs. crystalline).

Main Methods:

Large-scale ab initio simulations were employed to model the material.
Analysis focused on the energy costs associated with nitrogen insertion in various configurations.

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Main Results:

Nitrogen can be incorporated in molecular form in both amorphous and crystalline Ge2Sb2Te5 with moderate energy cost.
Atomic nitrogen incorporation is energetically unfavorable in the crystalline phase but possible in the amorphous phase.
Simulations support nitrogen segregation at grain boundaries during crystallization.

Conclusions:

Nitrogen doping in Ge2Sb2Te5 favors molecular incorporation, particularly at grain boundaries.
This segregation leads to smaller crystalline grain sizes and an elevated crystallization temperature.
The findings provide insights into the mechanism of nitrogen doping in phase-change materials.