Synthesis and Calculations of Wurtzite Al1-xGdxN Heterostructural Alloys

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Al1-xGdxN is one of a series of novel heterostructural alloys involving rare earth cations with potentially interesting properties for (opto)electronic, magnetic and neutron detector applications. Using alloy models in conjunction with density functional theory, we explored the full composition range for Al1-xGdxN and found that wurtzite is the ground state structure up to a critical composition of x = 0.82. The calculated temperature-composition phase diagram reveals a large miscibility gap inducing spinodal decomposition at equilibrium conditions, with higher Gd substitution (meta)stabilized at higher temperatures. By depositing combinatorial thin films at high effective temperatures using radio frequency co-sputtering, we have achieved the highest Gd3+ incorporation into the wurtzite phase reported to date, with single-phase compositions at least up to x approximately equal to 0.25 confirmed by high resolution synchrotron grazing incidence wide angle X-ray scattering. High resolution transmission electron microscopy on material with x approximately equal to 0.13 confirmed a uniform composition polycrystalline film with uniform columnar grains having the wurtzite structure. Expanding our calculations to other rare earth cations (Pr and Tb) reveals similar thermodynamic stability and solubility behavior to Gd. From this and previous studies on Al1-xScxN, we elucidate that both smaller ionic radius and higher bond ionicity promote increased incorporation of group IIIB cations into wurtzite AlN. This work furthers the development of design rules for new alloys in this materials family.
Original languageAmerican English
Number of pages28
StatePublished - 2022

Bibliographical note

See NREL/JA-5K00-84555 for paper as published in Chemistry of Materials

NREL Publication Number

  • NREL/JA-5K00-83651


  • first-principles calculations
  • heterostructural alloys
  • scattering
  • sputtering
  • TEM
  • wurtzite


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