| Fe（II）-NH(a1Δ)N4S2自旋翻转单分子磁体的电子输运性质 |
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| 引用本文： | 杜明丽,胡玉洁,黄静,李群祥.Fe（II）-NH(a1Δ)N4S2自旋翻转单分子磁体的电子输运性质[J].化学物理学报,2018,31(1):33-38. |
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| 作者姓名： | 杜明丽 胡玉洁 黄静 李群祥 |
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| 作者单位： | 中国科学技术大学, 合肥微尺度物质科学国家研究中心, 合肥 230026,中国科学技术大学, 合肥微尺度物质科学国家研究中心, 合肥 230026,安徽建筑大学材料与化工学院, 合肥 230601,中国科学技术大学, 合肥微尺度物质科学国家研究中心, 合肥 230026 |
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| 摘 要： |
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| 收稿时间： | 2017/6/6 0:00:00 |
Electronic Transport Properties of Spin-Crossover Magnet Fe(II)-N4S2 Complexes |
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| Ming-li Du,Yu-jie Hu,Jing Huang and Qun-xiang Li.Electronic Transport Properties of Spin-Crossover Magnet Fe(II)-N4S2 Complexes[J].Chinese Journal of Chemical Physics,2018,31(1):33-38. |
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| Authors: | Ming-li Du Yu-jie Hu Jing Huang and Qun-xiang Li |
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| Institution: | Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China,Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China,School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, China and Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China |
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| Abstract: | Spin-crossover (SCO) magnets can act as one of the most possible building blocks in molecular spintronics due to their magnetic bistability between the high-spin (HS) and low-spin (LS) states. Here, the electronic structures and transport properties through SCO magnet Fe(II)-N4S2 complexes sandwiched between gold electrodes are explored by performing extensive density functional theory calculations combined with non-equilibrium Green''s function formalism. The optimized Fe-N and Fe-S distances and predicted magnetic moment of the SCO magnet Fe(II)-N4S2 complexes agree well with the experimental results. The reversed spin transition between the HS and LS states can be realized by visible light irradiation according to the estimated SCO energy barriers. Based on the obtained transport results, we observe nearly perfect spin- filtering effect in this SCO magnet Fe(II)-N4S2 junction with the HS state, and the corresponding current under small bias voltage is mainly contributed by the spin-down electrons, which is obviously larger than that of the LS case. Clearly, these theoretical findings suggest that SCO magnet Fe(II)-N4S2 complexes hold potential applications in molecular spintronics. |
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| Keywords: | Electronic structure Transport property Spin-crossover magnet Spin-filtering effect |
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