Significant Improvement in The Piezoelectric Properties and Electromechanical Coupling Factors of Wurtzite AlN Compound Under High Pressures

doi:10.21203/rs.3.rs-164626/v1

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Significant Improvement in The Piezoelectric Properties and Electromechanical Coupling Factors of Wurtzite AlN Compound Under High Pressures

https://doi.org/10.21203/rs.3.rs-164626/v1

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published 12 Sep, 2021

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This work describes a theoretical study of the pressure effect in structural, elastic, piezoelectric and dielectric properties as well as electromechanical coupling factors of wurtzite AlN, obtained by ab-initio calculations using pseudo-potential plane waves (PP-PW) that combine the density functional theory (DFT) and density functional perturbation theory (DFPT). The results of the calculation indicate that the parameters of AlN crystal cells and the volume of AlN crystallin crystal cells decrease notably with increasing pressures from 0 to 40 GPa. Due to an increase in the value of the direct piezoelectric constant ( Tand a decrease in the value of the elastic constant (h), there is a significant improvement in the value of the converse piezoelectric constant (i). The improvement in the piezoelectric value leads to a higher value in electromechanical coupling coefficient. Our results agree well with previous theoretical and experimental research. We hope that our results will provide guidelines for the realistic application as well as further research of high-performance compounds appropriate for applications in a multitude of fields of study, such as biomedical engineering.

Electronic Materials and Devices

Pressure

DFPT

piezoelectric properties

electromechanical coupling factors

Table 1: Calculated optimized structural parameters of wurtzite AlN at zero pressure, compared to data in the literature

compound	a	c	c/a	u	B	B’
AlN this work LDA	3.082	4.933	1.601	0.3809	210.78	3.87
AlN this work GGA	3.128	5.008	1.603	0.3807	193.45	3.84
Expérimental [27]	3.11	4.98	1.601	0.3812	210	-
Theoretical LDA [28]	3.13	5.017	1.602	0.3812	-	-
Theoretical GGA [29]	3.125	5.009	1.603	0.3817	190.47	3.8291

Table 2: calculated elastic constant c_ij of wurtzite AlN under pressure (GPa) with (a) LDA, and (b) GGA approximations.

P	*c₁₁*	*c₁₂*		*c₁₃*	*c₃₃*	*c₄₄*
0 (LDA) (GGA)	399.97 426.18^a 374.65		141.73 145.66^a 126.63	109.77 112.70^a 96.63	374.26 394.50^a 355.54	117.89 131.60^a 122.77
5	415.20 449.22^a		157.16 167.04^a	124.05 123.61^a	383.27 409.39^a	119.38 133.39^a
	390.73		142.04	110.35	365.57	114.17
10	428.67 467.73^a		172.11 187.09^a	138.22 140.69^a	389.79 420.27^a	120.42 134.70^a
	405.27		157.28	124.45	374.99	155.54
15	442.15 486.96^a		187.23 202.91^a	152.70 162.45^a	394.51 433.48^a	121.50 136.66^a
	419.44		172.24	138.77	380.76	116.62
20	453.74 501.79^a		201.87 221.63^a	167.45 184.10^a	397.90 440.89^a	122.64 137.33^a
	431.82		187.18	153.21	385.51	117.64
25	466.19 516.21^a		216.99 239.11^a	128.28 204.46^a	398.56 450.72^a	123.62 138.49^a
	444.04		202.09	167.75	388.32	118.50
30	476.46 531.24^a		231.55 260.99^a	197.60 220.74^a	397.56 458.52^a	124.42 138.58^a
	455.52		216.69	182.60	389.63	119.48
35	486.09 546.89^a		246.17 277.92^a	212.54 242.02^a	394.53 463.87^a	125.70 139.49^a
	466.12		231.71	197.63	388.65	120.45
40	496.85 561.83^a		261.47 297.12^a	228.58 261.26^a	389.48 462.79^a	127.37 140.50^a
	475.91		246.42	212.88	385.16	121.15

^aTheoretical data in Ref. [25]

Table 3: The calculated shear modulus (B_V, B_R, G_V, G_R), elastic moduli (B, G, and E) (GPa), the anisotropic parameter A, and Poisson’s ratio ν of AlN under pressure (GPa) with (a) LDA, and (b) GGA approximations.

P	*B_V*	*B_R*	G_V	G_R	B	G	E	A	ν
0 LDA GGA	210.70 193.48	209.84 193.19	118.62 122.24	127.13 147.65	210.27 193.52	140.57 134.94	344.68 334.49	0.913 0.909	0.226 0.22
Ref					190.38^a 220.30^b	136.31^a 138.33^b	330.14^a	1.09	0.24
5	224.91	223.79	127.45	155.01	224.35	141.23	350.23	0.93	0.24
	208.98	207.18	122.82	148.80	207.62	135.81	334.49	0.918	0.247
					208.61^a 237.96^b	135.76^a 140.44^b	334.68^a	1.10	0.23
10	238.24	236.82	127.07	155.28	237.35	141.17	353.48	0.94	0.252
	221.98	220.90	122.97	149.52	221.44	136.24	339.17	0.93	0.247
					226.06^a 255.49^b	133.40^a 140.33^b	334.41^a	1.09^b	0.25^b
15	251.56	249.70	126.50	155.51	250.63	141.01	356.22	0.95	0.263
	235.46	234.02	122.69	150.01	234.74	136.35	342.70	0.943	0.26
					245.17^a 273.30^b	134.54^a 141.20^b	341.20^a	1.09^b	0.27^b
20	264.32	262.01	125.48	155.33	263.16	140.41	357.62	0.97	0.274
	248.48	246.64	121.89	149.92	247.56	135.91	344.64	0.96	0.26
					262.38^a 290.38^b	133.88^a 139.77^b	343.26^a	1.08^b	0.28^b
25	277.11	274.02	124.32	155.13	275.56	139.73	358.58	0.99	0.283
	261.28	258.88	120.84	149.65	260.08	135.26	345.81	0.98	0.278
					279.86^a 307.33^b	133.12^a 138.70^b	344.70^a	1.10^b	0.29^b
30	289.09	285.09	122.57	154.28	287.09	138.34	357.79	1.01	0.292
	273.82	270.74	119.59	149.31	272.28	134.45	346.34	1.00	0.288
					296.11^a 323.80^b	133.67^a 136.76^b	348.57^a	1.10^b	0.30^b
35	301.02	295.83	120.64	153.45	298.42	137.04	356.55	1.05	0.301
	286.09	282.05	117.88	148.51	284.51	133.19	345.57	1.03	0.297
					313.05^a 340.34^b	132.72^a 135.55^b	348.83^a	1.0^b	0.31^b
40	313.38	306.36	118.78	152.92	309.87	135.85	355.60	1.08	0.308
	297.92	292.57	115.72	147.72	295.24	131.52	343.56	1.05	0.306
					329.09^a 356.03^b	130.91^a 133.31^b	346.75^a	1.14^b	0.32^b

^aTheoretical data in Ref. [26]

^bTheoretical data in Ref. [25]

Table 4: The calculated piezoelectric constants e (C/m² ), and d (pC/N)of w-AlN under pressures with (a) LDA, and (b) GGA approximations.

P	*e₃₃*	*e₃₁*	*e₁₅*	*d₃₃*	d₃₁	d₁₅
0 (This work LDA)	1.69	-0.693	-0.381	6.032	-2.501	-3.234
This work GGA	1.498	-0.685	-0.327	5.443	-2.757	-2.908
Ref LDA [34]	1.67	-0.66	-0.36	6.14	-2.32	-3.41
Experimental [35]	1.55	-0.58	-0.48	5.53	-1.88	-2.42
5	1.892	-0.776	-0.433	6.776	-2.823	-3.623
	1.699	-0.694	-0.385	6.207	-2.58	-3.377
10	2.074	-0.852	-0.477	7.561	-3.157	-3.963
	1.884	-0.775	-0.345	6.964	-2.918	-3.77
15	2.244	-0.923	-0.516	8.402	-3.50	-4.250
	2.058	-0.849	-0.479	7.783	-3.26	-4.114
20	2.407	-1.055	-0.552	9.325	-3.89	-4.491
	2.224	-0.919	-0.518	8.652	-3.62	-4.406

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published 12 Sep, 2021

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Significant Improvement in The Piezoelectric Properties and Electromechanical Coupling Factors of Wurtzite AlN Compound Under High Pressures

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