Li原子掺杂C28单分子器件的热自旋输运性质

摘要/Abstract

摘要： 利用第一性原理对Li原子掺杂C₂₈的分子器件的热自旋输运性质进行了计算。在不同的温度场下,上下自旋分别为Li原子掺杂C₂₈的分子器件中的空穴和电子提供了输运通道,在MJ₁和MJ₃分子器件中,热自旋电流随着温度增加而增大,但在MJ₂分子器件中,热自旋电流先增大再减小。三种分子器件都出现了自旋塞贝克效应,MJ₂还出现了负微分电阻现象,利用费米-狄拉克分布和自旋输运谱对其物理机理进行了解释。根据Li掺杂C₂₈的单分子器件的热自旋输运性质,可设计新的自旋纳米器件。

关键词: C₂₈, 富勒烯, 掺杂分子, 塞贝克效应, 分子器件, 热自旋, 输运性质, 第一性原理

Abstract: Thermal spin transport properties of the Li atom doped C₂₈ monomolecular device were simulated by using first-principle study combined with density functional theory. By applying a temperature field, the upper and lower spins provide transport channels for the electrons and holes in the Li doped C₂₈ monomolecular device, respectively. The thermal spin current increases with temperature increasing in the MJ₁ and MJ₃, but the thermal spin current increases then decrease with temperature increasing in the MJ₂. The spin-dependent Seebeck effect appears in the Li doped C₂₈ monomolecular device, and the negative differential resistance effect appears in the MJ₂. The physical mechanism was explained using the Fermi-Dirac distribution and spin transmission spectrum. These interesting effects suggest that the Li atom doped C₂₈ monomolecular device can be used as new spin nanodevices.

Key words: C₂₈, fullerene, doped molecular, Seebeck effect, molecular device, thermal spin, transport property, first-principle study

中图分类号:

O469

翁祝林. Li原子掺杂C₂₈单分子器件的热自旋输运性质[J]. 人工晶体学报, 2022, 51(1): 98-103.

WENG Zhulin. Thermal Spin Transport Properties of the Li Atom Doped C₂₈ Monomolecular Device[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 98-103.

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Li原子掺杂C₂₈单分子器件的热自旋输运性质

Thermal Spin Transport Properties of the Li Atom Doped C₂₈ Monomolecular Device

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