Surface Effects on Catechol/Semiconductor Interfaces
Surface Effects on Catechol/Semiconductor Interfaces
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DOI：
10.1021/jp307117h
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发表时间：
2012-08-16
影响因子：
3.7
通讯作者：
Catellani, Alessandra
中科院分区：
文献类型：
--
作者：
Calzolari, Arrigo;Ruini, Alice;Catellani, Alessandra
我们提出了一个密度泛函调查的表面效应的邻苯二酚敏化选定的六方半导体（SiC，GaN，InN，CdS，CdSe）。的原子弛豫，电离性，和反应性，其特征所选择的基板，被发现至关重要的影响键合几何形状和电子水平在界面处的对齐。我们的研究结果表明，表面效应必须考虑，以获得一个正确的图片的光电响应系统。我们的研究结果为光电和生物医学应用的混合儿茶酚盐材料的基本理解和未来设计铺平了道路。
We present a density functional investigation of the surface effects on the catechol sensitization of selected hexagonal semiconductors (SiC, GaN, InN, CdS, CdSe). The atomic relaxation, the ionicity, and the reactivity, which characterize the selected substrates, are found to crucially influence both the bonding geometry and the electronic level alignment at the interface. Our results indicate that surface effects must be considered in order to obtain a correct picture of the optoelectronic response of the system. Our findings pave the way to the fundamental understanding and future design of hybrid catecholate materials for optoelectronic and biomedical applications.