CHARACTERISTIC PHYSICAL PROPERTIES OF B-DOPED GERMANENE NANORIBBONS: A DFT STUDY

Abstract

This work studies one-dimensional germanene materials (germanene nanoribbons (GeNRs)) when doped with B atoms. The doped structure and electromagnetic properties of the pre-and post-doping systems will be studied and investigated. There are two doping ratios studied, B:Ge=1:2 and B:Ge=1:3. With the four configurations studied, the configurations are stable and retain the hexagonal honeycomb structure after doping. The theory used for research is density functional theory (DFT), combined with VASP software to simulate materials on a high-performance computer system. Research has shown that configuration 1-2(2) has a band gap extended to 0.585eV, thus this configuration has potential application in room temperature field transistors. The s-p multi-orbital hybridization, charge distribution, and displacement in the doped configurations will also be studied in detail. The research opens up future applications in the fields of nanoelectronics and semiconductor technology.