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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Published inChinese physics letters Vol. 31; no. 10; pp. 116 - 119
Main Author 吴秋华 赵朋 刘德胜
Format Journal Article
LanguageEnglish
Published 01.10.2014
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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Abstract 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.
AbstractList 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.
Author 吴秋华 赵朋 刘德胜
AuthorAffiliation School of Physics and Technology, University of Jinan, Jinan 250022 School of Physics, Shandong University, Jinan 250100 Department of Physics, Jining University, Oufu 273155
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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.
WU Qiu-Hua, ZHAO Peng, LIU De-Sheng（ 1 School of Physics and Technology, University of dinah, dinah 250022 2School of Physics, Shandong University, dinah 250100 3Department of Physics, dining University, Qufu 273155）
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SubjectTerms 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
Title Perfect Spin-Filtering in 4H-TAHDI-Based Molecular Devices： the Effect of N-Substitution
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