Theory of charge-carrier transport through DNA and other organic crystals

DNA 和其他有机晶体的载流子传输理论

• 批准号: 5452605
• 负责人: Dr. Karsten Hannewald
• 金额: --
• 依托单位: Institut für Festkörpertheorie und Theoretische Optik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2005
• 资助国家: 德国
• 起止时间: 2004-12-31 至 2010-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5452605?language=en
• 关键词: Theory; charge; carrier; transport; through

Charge-transport phenomena in DNA-based systems have attracted strong scientific interest recently due to the promising potential of DNA stacks for organic molecular electronics and computing. The goal of this project is to provide a fundamental contribution to the theoretical understanding and first-principles description of charge-carrier transport through DNA crystals and stacks. In order to gain insight into the microscopic transport processes in various structures of DNA base molecules, we propose a combined model-Hamiltonian and ab-initio approach for the calculation of their charge-carrier mobilities. In particular, the project will focus on the influence of the coupling between the electrons and molecular vibrations (phonons) on the charge transport through self-assembled ¿ -stacked DNA as well as hydrogen-bonded DNA chains of different lengths. Apart from the fundamental insight gained, the project will also yield concrete predictions for possible enhancements of conductance through DNA which, in turn, may be used as guidelines for, e.g., the design of DNA transistors and/or rapid-screening biochips.

由于DNA叠层在有机分子电子学和计算中的巨大潜力，DNA体系中的电荷输运现象近年来引起了科学界的极大兴趣。这个项目的目标是提供一个基本的贡献，通过DNA晶体和堆栈的电荷载流子传输的理论理解和第一原理描述。为了深入了解DNA碱基分子在不同结构中的微观输运过程，我们提出了一种结合模型-哈密顿和从头算的方法来计算它们的电荷载流子迁移率.特别是，该项目将重点关注电子和分子振动（声子）之间的耦合对通过自组装的<$-stacked DNA以及不同长度的氢键DNA链的电荷传输的影响。除了获得的基本见解外，该项目还将产生通过DNA可能增强电导的具体预测，反过来，这些预测可用作指导方针，例如，DNA晶体管和/或快速筛选生物芯片的设计。