Origin of Enhanced Electromechanical Coupling in (Yb,Al)N Nitride Alloys

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Our experiments demonstrate that alloying the cubic-phase YbN into the wurtzite-phase AlN results in clear mechanical softening and enhanced electromechanical coupling of AlN. First-principle calculations reproduce experimental results well, and predict a maximum 270% increase in electromechanical coupling coefficient caused by (1) an enhanced piezoelectric response induced by the local strain of Yb ions and (2) a structural flexibility of the (Yb,Al)N alloy. Extensive calculations suggest that the substitutional neighbor Yb-Yb pairs in wurtzite AlN are energetically stable along the c axis, and avoid forming on the basal plane of the wurtzite structure due to the repulsion between them, which explains why (Yb,Al)N films with high Yb concentrations are difficult to fabricate in our sputtering experiments. Moreover, the neighbor Yb-Yb pair interactions also promote structural flexibility of (Yb,Al)N, and are considered a cause for mechanical softening of (Yb,Al)N.

Original languageEnglish
Article number044009
JournalPhysical Review Applied
Issue number4
Publication statusPublished - 2021 Oct

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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