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中文摘要：
本项目以硅纳米管为研究目标,利用密度泛函理论借助Laudauer-Buttiker散射波函数和非本征态格林函数方法等探讨硅管的电子输运性质及其输运机理。采用两个半无限电极与硅管相连构成纳米尺度的开放系统(器件)的模型等，将量子输运性质的研究与计算硅管的电子结构相结合，并在电极上引入偏压以获得纳米硅管开放体系的电流-电压性质、态密度、激发光谱等。并通过对具有重要贡献的分子轨道和Bloch态、分子振动模式、电子密度、散射态等分析获得决定输运性质的重要因素。研究以具有代表性的不同手性和直径的sp2和sp3杂化的硅管为基本结构，获得具有优秀输运潜质的单壁硅管结构。在所获得的结构基础上，模拟常见化学修饰、缺陷程度和多种掺杂条件等因素对传输性质的影响，从而详细阐述实际应用中硅纳米管作为电子输运材料的价值。同时开展嵌套的多壁sp2杂化硅管结构、硅纳米线及其中心缺陷后形成的硅管结构的电子输运性质。
结论摘要：
英文主题词Silicene nanoribbon；Silicon nanotube；Electron transport；nanoscale device；the nature of chemical bond
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期刊论文
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Unveiling photophysical properties of cyclometalated iridium(III) complexes with azadipyrromethene a
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