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Effect of Chemical Modifications on the Electronic Transport Properties of the Optical Molecular Switch

机译:化学修饰对光学分子开关的电子输运性质的影响

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摘要

Using first-principles density functional theory and nonequilibrium Green's function formalism, we investigate the effect of chemical modifications on the electronic transport properties of the dihydroazulene optical molecular switch. The molecule that comprises the switch can convert between the closed and the open forms upon photoexcitation. Theoretical results show that the chemical modifications play an important role in determining the switching behavior of such molecular device. This result reflects that the current ratio can be manipulated with the careful selection of the substituents and can provide fundamental guidelines for the design of functional molecular devices.
机译:使用第一原理密度泛函理论和非平衡格林函数形式,我们研究了化学修饰对二氢氮杂丙烯光学分子开关的电子输运性质的影响。包含开关的分子可以在光激发下在封闭和开放形式之间转换。理论结果表明,化学修饰在确定这种分子装置的转换行为中起重要作用。该结果表明,可以通过精心选择取代基来控制电流比,并且可以为功能分子装置的设计提供基本指导。

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  • 来源
    《Japanese journal of applied physics》 |2012年第1issue1期|p.011601.1-011601.4|共4页
  • 作者单位

    School of Science, Xi'an Polytechnic University, Xi'an 710048, China;

    School of Physics, Shandong University, Jinan 250100, China,Department of Physics, Jining University, Qufu 273155, China;

    School of Science, Xi'an Polytechnic University, Xi'an 710048, China;

    School of Science, Xi'an Polytechnic University, Xi'an 710048, China;

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