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Aluminum nitride (AlN) is an important piezoelectric material for a widerange of applications, many efforts are devoted to improving its piezoelectricresponse by alloying with transition metals (TMs). In this paper, the influenceof the type and distribution of TM on the piezoelectric response is discussedfor the first time. TM0.0625Al0.9375N with twenty-eight different TMs areinvestigated, and most show higher values of piezoelectric strain modulus d33than that of AlN. This is because the TM introduces weaker TM-N bonds andlocates closer to the centre of three neighbouring N atoms. The location of TMis determined to be significantly correlated with its group number. Alloys ofTMxAl1-xN (TM=Sc, Cr, Sr, Mo, Ru and Rh) with varying x are further studied. Onbasis of the cost of the TMs and piezoelectric performances, the alloy with Mois more effective in enhancing d33. A high d33 of 12.3 times that of pure AlNis realized in a metastable configuration of Mo0.167Al0.833N. The distributionof Mo plays a key role in the piezoelectric performance. A higher d33 is morelikely to appear in MoxAl1-xN with more Al sublayers containing Mo atoms andwith fewer dimers of Mo atoms along the z-axis.

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