Doping two boron atoms in germanene nanoribbons in an external electric field

Abstract

Germanene is a two-dimensional system made of germanium atoms, its configuration is hexagonal honeycomb. Germanene nanoribbons (GNRs) are one-dimensional systems made from germanene with hydrogen-modified edges. The GNRs configuration studied here consists of 12 germanium atoms and 4 hydrogen atoms per unit cell. This work investigated the doping of two boron atoms into the unit cell of GNRs. Changing the different doping sites produces different configurations, the configurations been studied as meta-configuration, para-configuration, and ortho-configuration. By using density functional theory (DFT), the formation energies, energy band structures, and density of states of the configurations are studied. The ortho-configuration for the formation energy is the smallest, so this configuration is the most stable. The appearance of an external electric field changes the band gap and the energy band structure of the system.