Geometrical and orientational investigations on the electronic structure of graphene with adsorbed aluminium or silicon. (5th January 2016)

• Record Type: Journal Article
• Authors: Widjaja, Hantarto; Altarawneh, Mohammednoor; Jiang, Zhong-Tao; Yin, Chun-Yang; Goh, Bee-Min; Mondinos, Nicholas; Dlugogorski, Bogdan Z.
• Is Part Of: Materials & design. Volume 89(2016)
• Page Start: 27
• Page End: 35
• Publication Date: 2016-01-05
• Subjects: Materials -- Periodicals; Engineering design -- Periodicals; Matériaux -- Périodiques; Conception technique -- Périodiques; Electronic journals; 620.11
• DOI: 10.1016/j.matdes.2015.09.111
• Languages: English
• ISSNs: 0264-1275

Abstract

Abstract: Doping metallic element(s) serves as an effective approach in enhancing favorable electronic properties of graphene. Derived by a wide array of applications in electronic devices, addressing graphene-metal interactions have been in the center of mounting research over the last few years. Nevertheless, pertinent literature has overlooked the effect of geometrical, orientation and positional aspects of such doping systems on estimated electronic properties. In this contribution, we deployed DFT periodic slab calculations to investigate effect of orientational dependence of Al- and Si-adsorbed graphene systems. We utilized 2 × 2 and 2 × √ 3 graphene supercells with 1:8 (Al, Si: C) atomic ratio. We observed that the relative orientation of adsorbent atoms exerts profound influence on electronic structures in conjunction with a matching effect caused by the distinct adsorption sites ( i.e. bridge, hollow or top). The orientation effects of Si-adsorbed graphene on electronic structure are greater than their Al analogous structures. We anticipate our finding herein, of low adatom concentration on graphene, to prompt re-examination of metal-graphene systems to account for the previously unnoticed – but significant – orientational effect that adds an additional degree of freedom to elemental adsorption on graphene. Graphical abstract: Highlights: Orientation of element affects the properties of the adsorbed graphene. Armchair orientation creates 2 distinct adsorption configurations for bridge site. Density functional theory calculations were conducted for element-adsorbed graphene.