Role of both edges chemical functionalization on electronic transport and thermoelectric properties of bilayer armchair graphene nanoribbon under tensile strain

In this paper, we propose the newly hybrid systems formed by substitution of graphane and fluorographene (fluorographane) into both edge side parts of bilayer armchair graphene nanoribbons, and then investigate the concurrent influence of chemical functionalization and strain on the electronic transport and thermoelectric properties of b-AGNR. It is found that all hybrid systems are structurally stable and those are semiconductors, which have band gaps of about 0.1 eV–1.98 eV as function of chemical functionalization of edges and strain. Especially, the system formed by substitution of fluorographene produces larger band gap and it implies that chemical functionalization of fluorine atom plays role to increase the band gap of b-AGNR. In addition, the HOMO plays the crucial role in tuning of the electronic properties with external strain. The IV curve for b-AGANR-2 system changes drastically according to strain, especially, the current indicates the largest value under 4 % strain. The thermoelectric characteristics, such as thermoelectric current and Seebeck coefficient are enhanced more under small strain (2 % and 4 %). However, the largest power factors (PFs) values are observed under 8 % and 12 % strain. The calculated results have attracted great attention for the design of various kinds of novel nanoelectronic devices with bilayer graphene, including thermoelectric applications. [Display omitted] •All hybrid systems are structurally stable.•All systems are semiconductors with band gaps of about 0.1 eV–1.98 eV.•The chemical adsorption by F than H atoms plays role to increase the band gap of b-AGNR.•The current as a function of strain indicates the largest value under 4 % strain.•The largest power factors (PFs) values are observed under 8 % and 12 % strain.