期刊论文

Tan, Shi-Hua;Wang, Xin-Jun

英文

Organic Electronics

1566-1199

2017

43

47-54

10.1016/j.orgel.2017.01.006

This work was supported by the Theoretical Physics Special Project of National Natural Science Foundation of China (Nos. 11447034, and 11547167), by the Scientific Research Fund (No. 14A157), by Visiting Scholar Scholarship of Hunan Provincial Education Department (No. 2015206).

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We have investigated the electronic transport properties of Sn-phthalocyanine (SnPc) by using nonequilibrium Green's functions in combination with the density functional theory. The results show that, the spin-up/spin-down PDOS peak at 0.74 eV of SnPc will firstly move toward to the Fermi level and then be away from the Feimi level as the Sn atom is pulled out. A transform from spin-down filter to spin-up filter can be observed in parallel configuration due to spin flipping introduced by structural reorganization. While in anti-parallel configu...