Theoretical Analysis for a Molecular Resonant Tunneling Diode
Theoretical Analysis for a Molecular Resonant Tunneling Diode
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分子谐振隧道二极管的理论分析
DOI：
10.1143/jjap.41.2770
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发表时间：
2001
期刊：
影响因子：
--
通讯作者：
Y. Kawazoe
中科院分区：
文献类型：
--
作者：
C. Majumder;H. Mizuseki;Y. Kawazoe
对共轭聚苯基分子共振隧道二极管的电子结构和几何结构进行了理论研究，实验证明了其具有分子共振隧道二极管的特性。所研究的分子由三个苯基环组成，通过两个乙炔官能团连接，其中中间苯基环的两个H原子被-NH2和-NO2基团取代。电子通过该分子的传递行为是由最低的未占据分子轨道的空间取向来解释的，这些轨道延伸到整个分子。结果表明，观测到电子输运所需的偏置电压约为2.2 eV，与实验结果吻合较好。
A theoretical investigation was carried out to study the electronic and geometric structure of a conjugated poly-phenyl-based molecular resonant tunneling diode, which was experimentally demonstrated to behave like a molecular resonant tunneling diode. The molecule under investigation consists of three phenyl rings connected via two acetylene functional groups, where two H atoms of the middle phenyl ring were replaced by –NH2 and –NO2 groups. The electron transport behavior through this molecule was interpreted from the spatial orientation of the lowest unoccupied molecular orbitals, which extend across the molecule. The result indicates that approximately 2.2 eV bias voltage is required for the electronic transport to be observed, which is in good agreement with experimental results.