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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Tuning the reactivity of semiconductor surfaces by functionalization with amines of different basicity
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Tuning the reactivity of semiconductor surfaces by functionalization with amines of different basicity

机译：通过用不同碱性的胺官能化来调节半导体表面的反应性

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Surface functionalization of semiconductors has been the backbone of the newest developments in microelectronics, energy conversion, sensing device design, and many other fields of science and technology. Over a decade ago, the notion of viewing the surface itself as a chemical reagent in surface reactions was introduced, and adding a variety of new functionalities to the semiconductor surface has become a target of research for many groups. The electronic effects on the substrate have been considered as an important consequence of chemical modification. In this work, we shift the focus to the electronic properties of the functional groups attached to the surface and their role on subsequent reactivity. We investigate surface functionalization of clean Si(100)-2 × 1 and Ge(100)-2 × 1 surfaces with amines as a way to modify their reactivity and to fine tune this reactivity by considering the basicity of the attached functionality. The reactivity of silicon and germanium surfaces modified with ethylamine (CH_3CH_2NH_2) and aniline (C_6H_5NH_2) is predicted using density functional theory calculations of proton attachment to the nitrogen of the adsorbed amine to differ with respect to a nucleophilic attack of the surface species. These predictions are then tested using a model metalorganic reagent, tetrakis(dimethylamido)titanium (((CH_3)_2N)_4Ti, TDMAT), which undergoes a transamination reaction with sufficiently nucleophilic amines, and the reactivity tests confirm trends consistent with predicted basicities. The identity of the underlying semiconductor surface has a profound effect on the outcome of this reaction, and results comparing silicon and germanium are discussed.
机译：半导体的表面功能化一直是微电子学，能量转换，传感设备设计以及许多其他科学技术领域最新发展的基础。十多年前，引入了将表面本身视为表面反应中的化学试剂的概念，并且向半导体表面添加各种新功能已成为许多小组研究的目标。在基材上的电子效应已被认为是化学改性的重要结果。在这项工作中，我们将重点转移到附着在表面的官能团的电子性质及其在后续反应中的作用。我们用胺研究干净的Si（100）-2×1和Ge（100）-2×1表面的表面官能化，以作为修饰其反应性并通过考虑附加功能的基础性来微调此反应性的方法。使用质子附着在吸附胺的氮上的密度泛函理论计算，就表面物种的亲核攻击而言，预测了被乙胺（CH_3CH_2NH_2）和苯胺（C_6H_5NH_2）改性的硅和锗表面的反应性。然后使用模型金属有机试剂四（二甲基氨基）钛（（（（CH_3）_2N）_4Ti，TDMAT）测试这些预测，该试剂与足够的亲核胺进行氨基转移反应，反应性测试证实趋势与预测的碱度一致。底层半导体表面的身份对该反应的结果有深远的影响，并讨论了比较硅和锗的结果。

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