氢诱导二维硫族化合物PtX2的电磁特性研究

doi:10.16180/j.cnki.issn1007-7820.2020.01.014

Abstract

Abstract:

To fully explored the potential magnetic devices application of two-dimensional heavy transition metal chalcogenide materials, the stability and the electromagnetic properties of hydrogen-induced PtX₂ (X=S, Se, Te) monolayer was studied based on the spin polarization density functional theory. The results showed that the PtX₂ monolayer had high stability after hydrogenation, and the stability decreases with the increase of the chalcogen atomic number. The magnetic moment of the PtX₂ monolayer appears by the hydrogenation, leading to the change from semiconductor to the ferromagnetic metal. The magnetic moment mainly resulted from the spin polarization of Pt 5d electrons in the narrow anti-bond band. In addition, the ferromagnetism of the PtX₂ monolayer also tended to decrease with the increase of the chalcogen atomic number. Our research provided a reference for the design of ferromagnetism of two-dimensional heavy transition metal chalcogenide materials.

Key words: density functional theory, hydrogenation, two-dimensional heavy transition metal chalcogenide, electromagnetic properties

CLC Number:

TP393

SHI Tingting. Study on the Electromagnetic Properties of Hydrogen Induced Two-dimensional Chalcogenide PtX₂[J].Electronic Science and Technology, 2020, 33(1): 73-76.

Figures/Tables 8

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References 17

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	a/Å	d_Pt-X1/Å	d_Pt-X2/Å	d_X1-H/Å	E_a/eV
PtS₂-H	3.77	2.43	2.48	1.38	-1.142
PtSe₂-H	3.94	2.55	2.61	1.54	-1.081
PtTe₂-H	4.16	2.71	2.79	1.76	-1.042

	E_AFM /meV	E_AFM /meV	E_AFM /meV	Pt /μB	X-1 /μB	X-2 /μB
PtS₂-H	14.37	14.83	22.0	0.357	0.059	0.174
PtSe₂-H	15.01	14.75	21.72	0.293	0.043	0.17
PtTe₂-H	4.20	3.95	3.95	0.175	0.033	0.11

Study on the Electromagnetic Properties of Hydrogen Induced Two-dimensional Chalcogenide PtX₂

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Study on the Electromagnetic Properties of Hydrogen Induced Two-dimensional Chalcogenide PtX2

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Study on the Electromagnetic Properties of Hydrogen Induced Two-dimensional Chalcogenide PtX₂