Klontzas E, Tylianakis E, Varshney V, Roy A K, Froudakis G E
Department of Chemistry, University of Crete, Voutes Campus, GR-71003, Heraklion, Crete, Greece.
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vassileos Constantinou 48, GR-11635, Athens, Greece.
Sci Rep. 2019 Sep 23;9(1):13676. doi: 10.1038/s41598-019-50037-y.
The structural and electronic properties of molecularly pillared graphene sheets were explored by performing Density Functional based Tight Binding calculations. Several different architectures were generated by varying the density of the pillars, the chemical composition of the organic molecule acting as a pillar and the pillar distribution. Our results show that by changing the pillars density and distribution we can tune the band gap transforming graphene from metallic to semiconducting in a continuous way. In addition, the chemical composition of the pillars affects the band gap in a lesser extent by introducing additional states in the valence or the conduction band and can act as a fine band gap tuning. These unique electronic properties controlled by design, makes Mollecular Pillared Graphene an excellent material for flexible electronics.
通过基于密度泛函的紧束缚计算，研究了分子柱撑石墨烯片的结构和电子性质。通过改变柱的密度、作为柱的有机分子的化学组成以及柱的分布，生成了几种不同的结构。我们的结果表明，通过改变柱的密度和分布，可以连续地调节带隙，将石墨烯从金属性转变为半导体性。此外，柱的化学组成通过在价带或导带中引入额外的状态，在较小程度上影响带隙，并可作为精细的带隙调节。这些通过设计控制的独特电子性质，使分子柱撑石墨烯成为柔性电子学的优异材料。
