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

作　　者：吴秋华 赵朋 刘德胜 

机构地区：[1]School of Physics and Technology, University of Jinan, Jinan 250022 [2]School of Physics, Shandong University, Jinan 250100 [3]Department of Physics, Jining University, Oufu 273155

出　　处：《Chinese Physics Letters》2014年第10期116-119,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 11104115 and 11374183, the Science Foundation of Middle-aged and Young Scientist of Shandong Province under Grant No BS2013DX036, and the Doctoral Foundation of University of Jinan under Grant No XBS1004.

摘　　要：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.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.

分 类 号：O561.2[理学—原子与分子物理] TS223[理学—物理]