Notario-Estévez Almudena, López Xavier, de Graaf Coen
Universitat Rovira i Virgili, Departament de Química Física i Inorgànica, Marcel·lí Domingo 1, 43007 Tarragona, Spain.
Dalton Trans. 2021 Apr 28;50(16):5540-5551. doi: 10.1039/d1dt00731a.
This computational study presents the molecular conduction properties of two members of the polyoxovanadate (POV) class of molecules, V6O19 (Lindqvist-type) and V18O42, which have been targeted as possible successors of the materials that are currently used in complementary metal-oxide semiconductor (CMOS) technology. Molecular conductivity calculations on the Lindqvist-type POV absorbed on Au(111) shows a staircase conductivity as function of the applied bias voltage, which is directly related to the oxidation state of the absorbed molecule. After these proof-of-principle calculations we applied the same technique to the larger V18O42, a system featuring many more easily attainable redox states, and hence, in principle even more interesting from the multiple-state resistive (memristive) viewpoint. The calculated transmission strongly suggests that this molecule does not possess staircase conductivity, a fact ascribed to the large number of unpaired electrons in the resting state.
这项计算研究展示了多钒酸盐（POV）类分子中的两个成员V6O19（林德奎斯特型）和V18O42的分子传导特性，它们被视为当前互补金属氧化物半导体（CMOS）技术中所用材料可能的继任者。对吸附在Au(111)上的林德奎斯特型POV进行的分子电导率计算表明，其电导率随外加偏置电压呈阶梯状变化，这与吸附分子的氧化态直接相关。在这些原理验证计算之后，我们将相同技术应用于更大的V18O42，该体系具有更多易于实现的氧化还原态，因此，从多态电阻（忆阻）的角度来看，原则上更具吸引力。计算得到的传输特性强烈表明，该分子不具有阶梯状电导率，这一事实归因于其基态中大量未成对电子。
