Organic Electronics ( IF 2.7 ) Pub Date : 2018-09-27 , DOI: 10.1016/j.orgel.2018.09.031 Michael Rivera Mananghaya , Gil Nonato Santos , Dennis Yu
The systemic study of the electronic properties of different transition metals (TMs-Sc, Ti, Fe, Co, Ni, Zn, Ag and Au) adsorbed in the surface of graphene was done with the aid of self-consistent charge density functional based tight binding method. Results show that the Silver metal adsorbed in the surface of graphene can open its gapless bandstructure. In addition, a single-gated field effect transistor based on Ag-adsorbed on zigzag graphene nanoribbon (zGNR) can act as a potential semiconductor for modern electronic applications. An important feature is that the Ag does not break the structure of zGNR on adsorption. Further, the resulting Ag/zGNR energy band gap is inversely proportional on the dimer lines across its width as predicted by tight-binding calculations.
中文翻译:
吸附在石墨烯和石墨烯纳米带上的小过渡金属簇:基于密度泛函的紧密结合分子动力学研究
借助于自洽电荷密度泛函的紧密性,对吸附在石墨烯表面的不同过渡金属(TMs-Sc,Ti,Fe,Co,Ni,Zn,Ag和Au)的电子性能进行了系统研究。绑定方法。结果表明,吸附在石墨烯表面的银金属可以打开其无间隙的能带结构。另外,基于Ag吸附在之字形石墨烯纳米带(zGNR)上的基于Ag的单栅极场效应晶体管可以作为现代电子应用的潜在半导体。一个重要的特征是,Ag在吸附时不会破坏zGNR的结构。此外,如紧密结合计算所预测的,所得的Ag / zGNR能带隙在其整个宽度上的二聚体线上成反比。