Ferroelectricity and Piezoelectric Response of (Sc,Y)N/(Al,Ga,In)N Monolayer Alternating Stacked Structures by First‐Principles Calculations

Group III‐nitrides with doping recently attract great interest because of their outstanding ferroelectric and piezoelectric properties. Herein, the spontaneous polarization and piezoelectricity of the wurtzite III‐nitrides (AN, A = Al, Ga, In) with the rare earth element (R = Sc, Y) doping ( w ‐R 0.5 A 0.5 N) are investigated by first‐principles calculations. The polar w ‐R 0.5 A 0.5 N and nonpolar h ‐R 0.5 A 0.5 N are stable, which is proved by the elastic constants and phonon band structures. The w ‐Sc 0.5 In 0.5 N and w ‐Y 0.5 In 0.5 N can be applied to the ferroelectric field owing to their very small ferroelectric switching barriers (0.149 eV for w ‐Sc 0.5 In 0.5 N and 0.042 eV for w ‐Y 0.5 In 0.5 N) with large ferroelectric polarization (1.088 C m −2 for w ‐Sc 0.5 In 0.5 N and 0.937 C m −2 for w ‐Y 0.5 In 0.5 N). Furthermore, the w ‐Y 0.5 In 0.5 N has a large piezoelectric strain constant d 33 (14.018 pC N −1 ) based on the elastic constant C 33 softening and the increase of the piezoelectric constant e 33 , which is three times larger than that of w ‐InN (4.191 pC N −1 ). It is found that the biaxial tensile strain of 2% along in‐place significantly enhances the d 33 and e 33 , which increase to 35.572 pC N −1 and 2.669 C m −2 from 14.018 pC N −1 and 1.700 C m −2 of free w ‐Y 0.5 In 0.5 N, respectively.