Electrical Conductance and Diode-Like Behavior of Substituted Azulene

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• 作者：Ahmed M. El-NahasAleksandar Staykov ; Kazunari Yoshizawa
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：February 9, 2017
• 年：2017
• 卷：121
• 期：5
• 页码：2504-2511
• 全文大小：676K
• ISSN：1932-7455

文摘

Nonequilibrium Green’s function approach combined with density functional theory has been used to study electrical conductance of amino and cyano substituted azulene. The I–V curves show an increase in conductance when the amino groups exist at the 1,3 centers of the azulene rings and the cyano groups at the 4,8-postion. A modest current rectification ratio of about 2 was reported for substituted 2,6-azulene dithiolate, while the value increases to 3–5 when bridging azulene through the 2,7-position based on the presence or absence of substituents and their positions. Diode-like behavior could be noticed in 1,3-azulene dithiolate when it is substituted with electron donors such as amino group at carbons 4 and 8 or when replacing the 2,4,6,8-CH groups by nitrogen atoms.