Enhancement of piezoelectricity in w-AlN is desired for many devices including resonators for next-generation wireless communication systems, sensors, and vibrational energy harvesters. Based on density functional theory, we show that Li and X (X = V, Nb, and Ta) co-doping in 1Li:1X ratio transforms brittle w-AlN crystal to ductile, along with broadening the compositional freedom for significantly enhanced piezoelectric response, promising them to be good alternatives to expensive Sc. Interestingly, these co-doped w-AlN also show quite large spontaneous electric polarization (e.g., about 1 C/m2 for Li0.125X0.125Al0.75N) with the possibility of ferroelectric polarization switching, opening new possibilities in wurtzite nitrides. An increase in piezoelectric stress constant (e33) with a decrease in elastic constant (C33) results in an enhancement of piezoelectric strain constant (d33), which is desired for improving the performance of bulk acoustic wave (BAW) resonators for high-frequency radio frequency (RF) signals. Also, these co-doped w-AlN are potential lead-free piezoelectric materials for energy harvesting and sensors as they improve the longitudinal electromechanical coupling constant (K332), transverse piezoelectric strain constant (d31), and figure of merit (FOM) for power generation. However, the enhancement in K332 is not as pronounced as that in d33 because co-doping increases dielectric constant. The longitudinal acoustic wave velocity (7.09 km/s) of Li0.1875Ta0.1875Al0.625N is quite comparable to that of commercially used piezoelectric LiNbO3 or LiTaO3 in special cuts (about 5−7 km/s) despite the fact that the acoustic wave velocities, important parameters for designing resonators or sensors, decrease with co-doping or Sc concentration.
Bibliographical noteFunding Information:
This publication has emanated from research conducted with the financial support of Science Foundation Ireland (SFI) and is co-funded under the European Regional Development Fund under Grant Number 13/RC/2077. M.N. acknowledges support from SFI through grant number 17/NSFC/5279. The calculations were performed using the high-performance computing facilities of the Tyndall National Institute. The authors also acknowledge access to computing resources at Irish Centre for High-End Computing (ICHEC).
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