Electronic and optical properties of chemically modified 2D GaAs nanoribbons.

ABSTRACT: 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 th

SUBMITTER: Sakr MAS 

PROVIDER: S-EPMC10509254 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature