Electronic and optical properties of chemically modified 2D GaAs nanoribbons

We employed density functional theory calculations to investigate the electronic and optical characteristics of finite GaAs nanoribbons (NRs). Our study encompasses chemical alterations including doping, functionalization, and complete passivation, aimed at tailoring NR properties. The structural stability of these NRs was affirmed by detecting real vibrational frequencies in infrared spectra, indicating dynamical stability. Positive binding energies further corroborated the robust formation of NRs. Analysis of doped GaAs nanoribbons revealed a diverse range of energy gaps (approximately 2.672 to 5.132 eV). The introduction of F atoms through passivation extended the gap to 5.132 eV, while Cu atoms introduced via edge doping reduced it to 2.672 eV. A density of states analysis indicated that As atom orbitals primarily contributed to occupied molecular orbitals, while Ga atom orbitals significantly influenced unoccupied states. This suggested As atoms as electron donors and Ga atoms as electron acceptors in potential interactions. We investigated excited-state electron–hole interactions through various indices, including electron–hole overlap and charge-transfer length. These insights enriched our understanding of these interactions. Notably, UV–Vis absorption spectra exhibited intriguing phenomena. Doping with Te, Cu, W, and Mo induced redshifts, while functionalization induced red/blue shifts in GaAs-34NR spectra. Passivation, functionalization, and doping collectively enhanced electrical conductivity, highlighting the potential for improving material properties. Among the compounds studied, GaAs-34NR-edg-Cu demonstrated the highest electrical conductivity, while GaAs-34NR displayed the lowest. In summary, our comprehensive investigation offers valuable insights into customizing GaAs nanoribbon characteristics, with promising implications for nanoelectronics and optoelectronics applications.