Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods

doi:10.21203/rs.3.rs-1629286/v1

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Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc_1-xY_xN via ab initio methods

https://doi.org/10.21203/rs.3.rs-1629286/v1

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Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical properties of the ternary alloying of the scandium and yttrium nitrides (Sc_1 − xY_xN) for different compositions. To do so, we apply a “density functional theory (DFT)” based scheme of calculations named as “full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo) method" realized in the WIEN2k computational package. At first, the phase stability of the investigated compositions of the mentioned alloy is determined. The analysis of our calculations shows that Sc_1 − xY_xN alloy is stable in rock salt crystal structure for all investigated compositions. Next to that, the elastic properties of the rock-salt phase of the studied ternary alloy Sc_1 − xY_xN at all above said compositions were done at the level of “Wu-Cohen generalized gradient approximation (Wu-GGA)” within DFT. However, Trans-Blaha (TB) approximation of the “modified Becke-Johson (mBJ)” potential is also used in combination with Wu-GGA where the thermal properties are calculated at the level of the "quasi-harmonic Debye model". The obtained results for the absorption coefficients, and optical bandgap, represent that the title alloy may be a suitable candidate for the applications in optoelectronic devices.

Sc1-xYxN

phase stability

elastic properties

thermal properties

Table 1: Calculated structural parameters of rock-salt (B1), CsCl (B2), and zinc-blende (B3) phases for Sc_1-xY_xN together with other available theoretical and experimental results.

Sc_1-xY_xN	Phase	a (Å)			B (GPa)
Sc_1-xY_xN	Phase	This work	Expt.	Other work	This work	Expt.	Other work
x=0	B1	4.474	4.501^a,b ,4.510^c,d	4.513^e, 4.473^f,4.52^g,h, 4.52ⁱ, 4.711^j,4.512^k, 4.535^l,4.94^m	215.997	182 ∓40^a	195.95^e, 199.3^g, 177.411^j, 147.91^m,207^f, 202.42^k,220^l, 221.66^h
	B2	2.756		2.787^e, 2.78^k 2.961^l	200.62		182^e, 188.44^k 180^l
	B3	4.846		4.89ⁿ, 4.893^e 4.938^k, 4.887^o	151.427		150.75ⁿ, 141.18^e, 171.23^k, 142.06^o
x=0.25	B1	4.589		4.63^h,i	199.947		187.76^h
	B2	2.819			184.715
	B3	4.957			139.508
x=0.5	B1	4.691		4.73ⁱ, 4.74^h	187.419		170.10^h
	B2	2.87			175.523
	B3	5.058			131.566
x=0.75	B1	4.782		4.83^h,i	178.638		167.01^h
	B2	2.92			169.035
	B3	5.150			125.434
x=1	B1	4.864	4.878^c,d,,4.837^b	4.91^g,h,4.837^p, 4.888^j, 4.867^k, 4.92ⁱ, 4.891^l,	172.68		164^h,162^l, 157.4^g, 172.70^j, 170.56^p, 176.23^k,
	B2	2.965		2.932^p, 2.94^m, 2.96^k	162.323		164.99^p, 160.87^m 170.05^k
	B3	5.234		5.196^p, 5.248^k, 5.48.9^o	121.051		121^p, 116.51^k, 119.65^o

^a Ref. [51], ^b Ref. [52],^cRef. [53], ^dRef. [54], ^e Ref. [24], ^fRef. [25], ^g Ref. [55], ^h Ref. [43], ⁱRef. [44], ^j Ref. [41], ^k Ref. [39],^lRef. [37], ^mRef. [30],ⁿ Ref. [56], ^o Ref. [57], ^pRef. [40].

Table 2: Calculated elastic constants C₁₁, C₁₂ and C₄₄ (GPa), bulk modulus B_H(GPa), shearmodulus G_V, G_R and G_H(GPa), Pugh’s index ratio B/G_Hfor Sc_1-xY_xNwith rock-salt (B1)stable phaseat various compositions x compared to other theoretical and experimental results.

Sc_1-xY_xN		C₁₁	C₁₂	C₄₄	B_H	G_V	G_R	G_H	B/G_H
x=0	This work	384.878	124.481	171.463	211.281	154.957	152.171	153.564	1.37
x=0	Other work	389.5^a, 453^b	104.2^a, 99^b	166.8^a,185^b		182^b	181^b	156.7^a, 181^b
x =0.25	This work	358.829	114.613	154.049	196.018	141.272	139.457	140.364	1.39
x =0.5	This work	169.246	51.226	70.175	90.566	65.708	65.237	65.472	1.38
x =0.75	This work	329.210	98.275	132.880	175.253	125.914	125.320	125.617	1.39
x =1	This work	322.995	95.670	127.809	171.444	122.150	121.748	121.949	1.40
x =1	Otherwork	318.5^a, 289^c, 405^b	76.8^a, 91^c, 93^b	122.6^a, 128^c 145^b		150^b	149^b	121.9^a, 99^c, 150^b

^a Ref. [55], ^b Ref. [35],^cRef. [30].

Table 3: Anisotropy factor A, Cauchy pressure Cʹʹ(GPa), Young’s modulus E_V, E_R, E_H(GPa), Poisson’s ration ʋ_V,ʋ_R, ʋ_H, and Vicker’s hardness H_V(GPa) by using HILL data for Sc_1-xY_xNwith rock-salt (B1)stable phaseat various compositions of x compared to other theoretical and experimental results.

Sc_1-xY_xN		A	Cʹʹ	E_V	E_R	E_H	ʋ_V	ʋ_R	ʋ_H
x =0	This work	1.31	-46.982	373.548	368.133	370.845	0.205	0.209	0.207	24.266	23.188
	Expt.					38820^a
	Other work					372.5^b, 426^c			0.19^b
x =0.25	This work	1.26	-39.436	341.721	338.173	339.948	0.209	0.212	0.210	21.931	21.194
x =0.5	This work	1.18	-18.949	158.735	157.817	158.275	0.207	0.209	0.208	8.682	9.886
x =0.75	This work	1.15	-34.605	304.755	303.595	304.175	0.210	0.211	0.210	19.322	18.968
x =1	This work	1.12	-32.139	296.123	295.334	295.729	0.212	0.212	0.212	18.673	18.414
x =1	Otherwork					290.7^b 246^d 358^c			0.19^b

^a Ref. [70], ^b Ref. [55],^cRef. [35], ^dRef. [30].

Table 4: Calculated transverse ʋ_t (m/s), longitudinal ʋ_l (m/s), average elastic wave velocities ʋ_m(m/s), Debye temperature ɵ_D (K) and the melting point T_melt(K) by using HILL data for Sc_1-xY_xNwith rock-salt (B1)stable phaseat various compositions of x.

Sc_1-xY_xN	This work
Sc_1-xY_xN	ʋ_t	ʋ_l	ʋ_m	ɵ_D	T_melt
x =0	5925.74	9753.52	6547.18	871.367
x =0.25	5403.22	8927.31	5972.15	774.916
x =0.5	3545.62	5843.95	3918	497.327
x =0.75	4743.11	7834.71	5242.4	652.774
x =1	4530.93	7498.93	5008.86	613.18

Table5:Calculated band gap energy E_g(eV) using mBJ approximations for Sc_1-xY_xNalloyswith rock-salt (B1)stable phase compared with experimental results and other theoretical works.

Sc_1-xY_xN	Band gap energy E_g(eV)
Sc_1-xY_xN	This work mBJ	Exp.	Otherwork
x=0	0.875	0.9 ± 0.1^a 1.3 ± 0.3^b	0.88^c,0.89^d,0.95^e,0.917^f, 1.244^g, 1.477^h
x=0.25	0.879		1.27^e
x=0.5	0.971		1.29^e
x=0.75	1.071		1.34^e
x=1	1.179		1.38^e,1.15^c,0.874^h, 0.544^g,

^a Ref. [74], ^b Ref. [75],^cRef. [35], ^dRef. [27], ^e Ref. [43], ^fRef. [76], ^g Ref. [33], ^h Ref. [37].

Table 6: Calculated static values of static dielectric constant ε₁(0) andstatic refractive indices n(0)using mBJ schemesin rock-salt (B1)stable phasewith other theoretical models.

Sc₁_-xY_xN	Parameters	Present FP-LAPW	Empiricalmodels
Sc₁_-xY_xN	Parameters	Present FP-LAPW	Herve	Ravindra	Reedy	Moss
x=0	ε₁(0)	8.0677	11.120	12.542	13.913	11.109
	n(0)	2.840	3.334	3.541	3.730	3.333
	R(0)	0,229
x=0.25	ε₁(0)	8.0669	11.101	12.524	13.879	11.084
	n(0)	2.8402	3.331	3.539	3.725	3.329
	R(0)	0,229
x=0.5	ε₁(0)	7.9406	10.680	12.123	13.147	10.546
	n(0)	2.8179	3.268	3.481	3.625	3.247
	R(0)	0,226
x=0.75	ε₁(0)	7.4313	10.252	11.695	12.446	10.041
	n(0)	2.7260	3.201	3.419	3.527	3.168
	R(0)	0.214
x=1	ε₁(0)	6.9205	9.821	11.242	11.777	9.570
	n(0)	2.6307	3.133	3.353	3.431	3.093
	R(0)	0.201

Table 7:Maximum absorption,reflectivity,and optical conductivity of Sc_1-xY_xN using the mBJ approximationin rock-salt (B1)stable phase.

Sc_1-xY_xN	Absorption peaks				Reflectivity peaks			Optical conductivitypeaks
Sc_1-xY_xN	Position (eV)				Position (eV)			Position (eV)
ScN	9.292	18.68		33.238	10.734	21.918	36.095	7.142	17.945		33.048
Sc_0.75Y_0.25N	9.918	18.408	27.524	33.021	10.326	20.531	35.415	7.823	17.129	27.469	32.313
Sc_0.5Y_0.5N	9.51	17.423	27.442	32.313	10.163	27.578	35.143	8.775	17.32	27.306	32.014
Sc_0.25Y_0.75N	9.564	17.537	27.605	32.231	11.714	29.782	33.048	9.401	17.211	27.088	32.014
YN	9.673	17.428		29.347	11.115	19.007	32.123	9.047	17.292	28.476

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Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc_1-xY_xN via ab initio methods

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