光致变色二芳基乙烯衍生物分子结的开关机制
Switching mechanism of photochromic diarylethene derivatives molecular junctions
摘要：
采用完全自洽非平衡格林函数方法结合密度泛函理论，研究了二芳基乙烯类光致变色衍生物夹在两个金表面之间的电子输运性质和开关机制.两种构型的透射谱计算结果有明显的区别。开放式结构在宽的能量窗口内没有任何明显的透射峰，而封闭式结构在费米能级两侧有两个明显的透射峰。小偏压下封闭结构分子结的电子输运性质主要取决于受微扰的最低未占分子轨道透射峰的拖尾。计算得到的开关电流比为两个数量级左右，再现了实验测量结果的基本特征。此外，我们发现，在一个宽的偏置电压窗口内的开关行为是非常强大的取代F或S的H或O和不同的端锚定原子从S到Se和Te。
英文摘要：
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium Green's function method combined with density functional theory. The calculated transmission spectra of two configurations are strikingly distinctive. The open form lacks any significant transmission peak within a wide energy window, while the closed structure has two significant transmission peaks on the both sides of the Fermi level. The electronic transport properties of the molecular junction with closed structure under a small bias voltage are mainly determined by the tail of the transmission peak contributed unusually by the perturbed lowest perturbed unoccupied molecular orbital. The calculated on-off ratio of currents between the closed and open configurations is about two orders of magnitude, which reproduces the essential features of the experimental measured results. Moreover, we find that the switching behavior within a wide bias voltage window is extremely robust to both substituting F or S for H or O and varying end anchoring atoms from S to Se and Te.
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