Perfect Spin-Filtering in 4H-TAHDI-Based Molecular Devices： the Effect of N-Substitution

Based on the non-equilibrium Green＇s function formalism and spin-polarized density functional theory calcula- tions, we investigate the spin transport properties of HDI and terahydrotetraazahexaeene diimide （4H-TAHDI） with two ferromagnetic zigzag-edge graphene nanoribbon electrodes. Compared with t...

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Bibliographic Details
Published in:Chinese physics letters 2014-10, Vol.31 (10), p.116-119
Main Author: 吴秋华 赵朋 刘德胜
Format: Article
Language:English
Subjects:
二酰亚胺
分子器件
密度泛函理论
形式主义
旋转过滤器
自旋极化
输运性质
非平衡格林函数
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Summary:Based on the non-equilibrium Green＇s function formalism and spin-polarized density functional theory calcula- tions, we investigate the spin transport properties of HDI and terahydrotetraazahexaeene diimide （4H-TAHDI） with two ferromagnetic zigzag-edge graphene nanoribbon electrodes. Compared with ttDI, four carbon atoms in the hexacene part of 4H-TAHDI are substituted by nitrogen atoms. The results show that the nitrogen substitu- tion can improve significantly the spin-filtering performance and 4H-TAHDI can be used as a perfect spin filter. Our study indicates that suitable chemical substitution is a possible way to realize high-efficiency spin filters.
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/31/10/107302