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Electronic and optical properties of chemically modified 2D GaAs nanoribbons
Mahmoud A S Sakr1, Mohamed A Saad2, Hazem Abdelsalam3,4
1Chemistry Department, Center of Basic Science (CBS), Misr University of Science and Technology (MUST), 6th October City, Egypt. mahmoud.sakr@must.edu.eg.
Scientific Reports
|September 19, 2023
Summary
We explored chemical modifications of gallium arsenide nanoribbons (GaAs NRs) to tune their electronic and optical properties. Doping and passivation significantly altered energy gaps and enhanced electrical conductivity for nanoelectronic applications.
Area of Science:
- Computational Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Gallium arsenide (GaAs) nanoribbons (NRs) are promising materials for advanced electronic and optoelectronic devices.
- Understanding and controlling the electronic and optical properties of GaAs NRs is crucial for their practical applications.
- Chemical modifications offer a pathway to tailor the performance of semiconductor nanostructures.
Purpose of the Study:
- To investigate the electronic and optical characteristics of finite GaAs nanoribbons (NRs) using density functional theory (DFT).
- To explore the effects of chemical alterations, including doping, functionalization, and passivation, on GaAs NR properties.
- To assess the structural and dynamical stability of modified GaAs nanoribbons.
Main Methods:
- Density functional theory (DFT) calculations were performed to model GaAs nanoribbons.
- Structural stability was confirmed through vibrational frequency analysis (infrared spectra) and binding energy calculations.
- Electronic properties (energy gaps, density of states) and optical properties (UV-Vis absorption) were analyzed for pristine and modified NRs.
Main Results:
- Modified GaAs NRs exhibited a wide range of energy gaps (2.672–5.132 eV) depending on the chemical treatment.
- Fluorine passivation increased the energy gap to 5.132 eV, while copper doping reduced it to 2.672 eV.
- Doping induced redshifts in UV-Vis spectra, while functionalization caused red/blue shifts; electrical conductivity was generally enhanced, with GaAs-34NR-edg-Cu showing the highest conductivity.
Conclusions:
- Chemical modifications, including doping, functionalization, and passivation, are effective strategies for tuning the electronic and optical properties of GaAs nanoribbons.
- The study provides insights into electron donor-acceptor interactions within GaAs NRs based on orbital contributions.
- Tailored GaAs nanoribbons show significant potential for applications in nanoelectronics and optoelectronics.
