Research on calculation of two-dimensional transition metal chalcogenides compounds MX2-MX-MX2 (M = V, Cr, Mn, and Fe; X = S, Se, and Te)

doi:10.3969/j.issn.1000-5641.2024.03.005

Abstract

Abstract:

The crystal structure, stability, electronic structure, and magnetism of two-dimensional transition metal chalcogenides compounds, MX₂-MX-MX₂ (M = V, Cr, Mn, and Fe; X = S, Se, and Te), were systematically investigated using first-principles calculations based on the density functional theory (DFT). Furthermore, the magnetic coupling mechanisms of these materials were analyzed. The results show that the formation energies of these compounds are negative, indicating that the compounds can be fabricated experimentally. MnS₂-MnS-MnS₂ and MnSe₂-MnSe-MnSe₂ exhibit ferromagnetic half-metal properties, whereas CrS₂-CrS-CrS₂ transforms into a ferromagnetic half-metal under applied stress.

Key words: first-principles calculation, two-dimensional materials, ferromagnetic half-metal

CLC Number:

O469

Wenjie DING, Wenhui XIE. Research on calculation of two-dimensional transition metal chalcogenides compounds MX₂-MX-MX₂ (M = V, Cr, Mn, and Fe; X = S, Se, and Te)[J]. Journal of East China Normal University(Natural Science), 2024, 2024(3): 45-53.

Figures/Tables 6

Fig.1

Table 1

Table 2

Table 3

Fig.2

Fig.3

References 36

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材料	晶格参数			键长(M-X)				键角(M-X-M)
材料	a/?	c₁/?	c₂/?	r₁/?	r₂/?	r₃/?	r₄/?	α/(°)	β/(°)	γ/(°)	δ/(°)
VS₂-VS-VS₂	3.459	3.134	2.695	2.418	2.557	2.583	2.420	76.606	90.339	132.626	87.780
VSe₂-VSe-VSe₂	3.600	3.282	2.897	2.580	2.687	2.694	2.575	75.564	91.678	132.954	87.306
VTe₂-VTe-VTe₂	3.856	3.422	3.167	2.829	2.884	2.874	2.801	72.973	92.728	132.209	86.660
CrS₂-CrS-CrS₂	3.499	2.954	2.766	2.383	2.555	2.545	2.386	75.569	90.855	130.766	91.264
CrSe₂-CrSe-CrSe₂	3.619	3.227	2.932	2.552	2.657	2.670	2.538	75.190	89.510	132.881	89.827
CrTe₂-CrTe-CrTe₂	3.913	3.531	3.269	2.781	2.850	2.856	2.763	74.073	88.400	133.569	90.455
MnS₂-MnS-MnS₂	3.533	3.041	2.748	2.421	2.551	2.585	2.422	75.225	90.773	131.189	88.713
MnSe₂-MnSe-MnSe₂	3.736	3.148	2.696	2.575	2.682	2.711	2.586	74.033	91.856	130.411	85.120
MnTe₂-MnTe-MnTe₂	4.024	3.341	2.875	2.833	2.919	2.890	2.808	70.512	92.155	132.178	82.993
FeS₂-FeS-FeS₂	3.413	3.089	2.763	2.409	2.563	2.542	2.413	77.617	87.870	133.450	88.651
FeSe₂-FeSe-FeSe₂	3.635	3.192	2.799	2.577	2.676	2.594	2.559	77.010	90.183	133.920	86.709
FeTe₂-FeTe-FeTe₂	3.882	3.386	2.993	2.762	2.869	2.798	2.777	71.051	91.851	133.639	84.329

材料	形成能/eV	材料	形成能/eV
VS₂-VS-VS₂	–0.155	MnS₂-MnS-MnS₂	–0.157
VSe₂-VSe-VSe₂	–0.137	MnSe₂-MnSe-MnSe₂	–0.120
VTe₂-VTe-VTe₂	–0.125	MnTe₂-MnTe-MnTe₂	–0.038
CrS₂-CrS-CrS₂	–0.202	FeS₂-FeS-FeS₂	–0.141
CrSe₂-CrSe-CrSe₂	–0.168	FeSe₂-FeSe-FeSe₂	–0.058
CrTe₂-CrTe-CrTe₂	–0.118	FeTe₂-FeTe-FeTe₂	–0.136

材料	磁性	电子性质	磁距/μ_B			d轨道电荷			交换常数
材料	磁性	电子性质	M¹	M²	M³	M¹	M²	M³	J₁	J₂	J₃
VS₂-VS-VS₂	AFM1-1	M	1.983	2.043	2.057	3.241	3.251	3.246	–16.44	3.26	–3.71
VSe₂-VSe-VSe₂	FM	M	2.091	2.162	2.233	3.219	3.230	3.229	18.82	3.31	0.96
VTe₂-VTe-VTe₂	AFM1-2	M	2.320	2.377	2.407	3.215	3.231	3.240	13.12	1.43	–0.94
CrS₂-CrS-CrS₂	FM	M	3.299	3.311	3.370	4.221	4.224	4.211	0.28	22.57	2.87
CrSe₂-CrSe-CrSe₂	FM	M	3.457	3.482	3.542	4.219	4.225	4.228	6.33	5.48	1.23
CrTe₂-CrTe-CrTe₂	AFM1-1	M	3.658	3.699	3.782	4.251	4.254	4.263	–18.30	3.44	–3.75
MnS₂-MnS-MnS₂	FM	HM	3.969	4.074	4.199	4.840	4.854	4.863	5.92	10.70	16.75
MnSe₂-MnSe-MnSe₂	FM	HM	4.129	4.207	4.274	4.856	4.862	4.870	38.55	23.75	3.72
MnTe₂-MnTe-MnTe₂	AFM3	M	4.203	4.299	4.108	4.877	4.878	4.946	12.87	–7.79	7.68
FeS₂-FeS-FeS₂	AFM1-1	M	3.753	3.882	3.927	5.884	5.877	5.870	–1.47	5.17	–18.57
FeSe₂-FeSe-FeSe₂	AFM3	M	3.693	3.482	3.527	5.932	6.045	6.062	6.34	–2.51	–6.02
FeTe₂-FeTe-FeTe₂	AFM1-1	M	3.595	3.606	3.500	5.968	5.982	6.017	–11.85	2.57	–4.29

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Research on calculation of two-dimensional transition metal chalcogenides compounds MX₂-MX-MX₂ (M = V, Cr, Mn, and Fe; X = S, Se, and Te)

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