Enhanced piezoelectric response of AlN via alloying of transitional metals, and influence of type and distribution of transition metals

Aluminum nitride (AlN) is an important piezoelectric material for a wide range of applications, but its low coefficient the main problem it faces. Many efforts are devoted to improving response by alloying transition metals (TMs). On basis density functional theory, influence type and distribution TM on discussed in this paper. TM0.0625Al0.9375N with twenty-eight different TMs investigated, most show higher values strain modulus d33 than that AlN. This because introduces weaker TM-N bonds locates closer centre three neighbouring N atoms. The location determined be significantly correlated group number. Alloys TMxAl1−xN (TM=Sc, Cr, Sr, Mo, Ru Rh) varying x further studied. cost performances, alloy Mo more effective enhancing d33. A high 12.3 times pure AlN realized metastable configuration Mo0.167Al0.833N. plays key role performance. likely appear MoxAl1−xN Al sublayers containing atoms fewer dimers along z-axis.