2017
DOI: 10.1063/1.4993254
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Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN

Abstract: Recent advances in microelectromechanical systems often require multifunctional materials, which are designed so as to optimize more than one property. Using density functional theory calculations for alloyed nitride systems, we illustrate how co-alloying a piezoelectric material (AlN) with different nitrides helps tune both its piezoelectric and mechanical properties simultaneously. Wurtzite AlN-YN alloys display increased piezoelectric response with YN concentration, accompanied by mechanical softening along… Show more

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Cited by 67 publications
(55 citation statements)
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“…The decrease in frequency can be mitigated by co-doping with a small trivalent element (boron), as shown for other doped AlN alloys. 15 Last but not least, it is worth noting that doping with Cr could enable magnetic polarizaton of the Cr ions in the wurtzite lattice and/or of the minority carriers: these effects are non-existent in pure AlN, and could be pursued for spintronic applications or for low-hysteresis magnets. 25 The significant increase of piezoelectric modulus reported here provides significant drive to pursue the two directions identified above, and overcome routine barriers towards establishing Cr-AlN as a replacement for AlN with large performance enhancements.…”
Section: Discussionmentioning
confidence: 99%
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“…The decrease in frequency can be mitigated by co-doping with a small trivalent element (boron), as shown for other doped AlN alloys. 15 Last but not least, it is worth noting that doping with Cr could enable magnetic polarizaton of the Cr ions in the wurtzite lattice and/or of the minority carriers: these effects are non-existent in pure AlN, and could be pursued for spintronic applications or for low-hysteresis magnets. 25 The significant increase of piezoelectric modulus reported here provides significant drive to pursue the two directions identified above, and overcome routine barriers towards establishing Cr-AlN as a replacement for AlN with large performance enhancements.…”
Section: Discussionmentioning
confidence: 99%
“…The wurzite phase is found to be favorable up to x = 0.25, beyond which rocksalt alloys are stable; this wurzite to rocksalt phase transition point is consistent with previous experimental observations and other theoretical predictions. 19,20 We have compared the mixing enthalpy of the Cr x Al 1−x N alloys with that of several other common wurzite-based nitrides, 13,15,18,36,37 Sc x Al 1−x N, Y x Al 1−x N, and Y x In 1−x N, with the results shown in Figure 2(b). The mixing enthalpies are positive for all cases, meaning that the alloying of AlN or InN with their respective end members is an endothermic process.…”
Section: A Enthalpy Of Mixingmentioning
confidence: 99%
“…Since the initial report 29 Alloying in small amounts of B, which shares the +3 oxidation state, but forms much stronger chemical bonds with N, is predicted to counteract the decrease in stiffness caused in the crystal by Sc or Y substitution alone. This is expected to maintain a high electromechanical coupling coefficient, which is attractive for BAW filters 32 . Instead of relying on the +3 oxidation state Sc or Y isovalent with Al, it has been predicted that codoping AlN with Mg of oxidation state +2 and Hf or Zr of oxidation state +4 in 1:1 ratio can lead to a giant enhancement in the piezoelectricity of AlN 33 .…”
Section: Nitride Extreme-piezoelectrics and Ferroelectricsmentioning
confidence: 99%
“…A relatively high tolerance of 10 À 6 eV for energy convergence was employed in these calculations. Three independent elastic constants as shown in Table 1, n atoms � n Kpoints � 1000, were determined for cubic system by employing suitable lattice distortions [45,37,65,38,39,40] represented by a strain tensor, e, (defined by equation 1) in such a way that the new lattice vectors r in the distorted lattice is given by r 0 ¼ ðI þ eÞr where I is the unit matrix.…”
Section: Dft Calculationsmentioning
confidence: 99%