Effect of the orientation of nitro group on the electronic transport properties in single molecular field-effect transistors

• Published in: Physical chemistry chemical physics : PCCP Vol. 15; no. 3; pp. 832 - 836
• Main Authors: Xu, Yuqing, Cui, Bin, Ji, Guomin, Li, Dongmei, Liu, Desheng
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 21.01.2013
• Subjects: Applied sciences; Chemistry; Density functional theory; Devices; Electronics; Exact sciences and technology; General and physical chemistry; Orientation; Semiconductor devices; Semiconductor electronics. Microelectronics. Optoelectronics. Solid state devices; Transistors; Transport properties; Voltage; Field effect transistor; Electronic properties; Transport properties; Orientation
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c2cp41480e

Molecular devices with nitro groups display unique electronic transport properties in experiments. By applying the non-equilibrium Green's function combined with density functional theory, we find that the orientation of the nitro group with respect to the backbone of the molecule has a crucial effect on the device performance and can show unusual experimental phenomena. Furthermore, molecular devices with a nitro group are sensitive to gate voltage and suitable for making effective single molecular field-effect transistors. These results provide an important theoretical support to experiments and the design of future molecular devices by using nitro groups.