Molecular-length induced inversion of rectification in diblock pyrimidinyl-phenyl molecular junctions

作者：Zhang, Guang-Ping; Xie, Zhen; Song, Yang; Hu, Gui-Chao^*; Wang, Chuan-Kui

来源：Chemical Physics Letters, 2014, 591: 296-300.

DOI：10.1016/j.cplett.2013.11.057

• TRANSPORT-PROPERTIES
• DIODES

Based on ab initio theory and nonequilibrium Green's function method, rectification in diblock pyrimidinyl-phenyl molecular diodes with various molecular lengths is investigated theoretically. The results demonstrate two opposite rectifying directions depending on the molecular length. Molecular orbital analysis via molecular projected self-consistent Hamiltonian reveals two competitive rectification mechanisms, asymmetric molecular level shift and asymmetric evolution of electronic wave functions under biases, determining the rectifying direction. A critical molecular length is predicted where the dominant mechanism is exchanged. The ab initio calculations display an intrinsic inversion of rectification caused by molecular length in pyrimidinyl-phenyl diodes, which provides a way to modulate rectifying behaviors.

• 出版日期2014-1-20
• 单位山东师范大学