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

摘要/Abstract

摘要：

为了充分研究二维重过渡金属硫族化合物材料在磁性器件中的潜在应用,基于自旋极化密度泛函理论,文中研究了氢化单层PtX₂(X=S,Se,Te)的稳定性和电磁特性。研究结果表明,单层PtX₂在氢化后具有较高的稳定性,且稳定性随硫族原子序数的增加而下降;氢化使单层PtX₂出现了磁矩,使其从半导体变为铁磁性的金属,该磁矩主要来自于窄反键子能带自旋极化下的Pt 5d电子。此外,单层PtX₂的铁磁性也随着硫族原子序数的增加而出现了下降的趋势。因此,文中的研究成果为设计二维重过渡金属硫族化合物材料的铁磁性提供了参考。

关键词: 密度泛函理论, 氢化, 二维重过渡金属硫族化合物, 电磁特性

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

中图分类号:

TP393

施婷婷. 氢诱导二维硫族化合物PtX₂的电磁特性研究[J]. 电子科技, 2020, 33(1): 73-76.

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

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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

氢诱导二维硫族化合物PtX₂的电磁特性研究

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

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