含过渡金属分子器件中的单自旋负微分热电阻效应  

Single-spin Negative Differential Thermoelectric Resistance Effects in Transition Metal-containing Molecular Devices

作　　者：邹茜璐 杨希峰 王雪峰[1] ZOU Xilu;YANG Xifeng;WANG Xuefeng(School of Physical Science and Technology,Soochow University,Suzhou 215006;School of Electronic and Information Engineering,Changshu Institute of Technology,Changshu 215500,China)

机构地区：[1]苏州大学物理科学与技术学院,江苏苏州215006 [2]常熟理工学院电子信息工程学院,江苏常熟215500

出　　处：《常熟理工学院学报》2020年第5期1-3,7,共4页Journal of Changshu Institute of Technology

基　　金：江苏省高等学校自然科学研究重大项目“金属配合物分子器件的热电转换机理研究”(17KJA480001)。

摘　　要：基于密度泛函理论和非平衡格林函数方法,研究了由锯齿型石墨烯纳米带(ZGNR)与含过渡金属(Tm)(=Cr,Mn,Fe和Ru)分子构成的器件的自旋过滤输运性质.研究结果表明单自旋的波函数失配使其在费米能级附近具有完美的自旋过滤特性,并在温度梯度下,由于费米能级附近的单自旋透射峰的Fano不对称性,导致含Ru的分子器件中的单自旋电流表现出明显的负微分热电阻效应(NDTR).Based on the non-equilibrium Green’s function method combined with the density functional theory,we investigate the spin-resolved transport through transition metal(TM)(=Cr,Mn,Fe and Ru)-containing molecular devices in the presence of zigzag graphene nanoribbon(ZGNR)electrodes.The wave-function mismatch for the single-spin component results in a perfect spin-filtering property near the Fermi level.Moreover,we observe the Fano and Breit-Wigner resonant peaks in the transmission spectrum.Under a temperature gradient,the single-spin electric current exhibits a remarkable negative differential thermoelectric resistance(NDTR)in the Ru-complex molecular device,which originates from the Fano asymmetry of the single-spin transmission peak near Fermi level.

关 键 词：分子器件 负微分热电阻效应 第一原理方法 

分 类 号：G301[文化科学]