Abstract
Adopting the first-principles calculation method based on density functional theory, we investigate the electronic and optical properties of alkali atoms (Li, Na and K) and oxygen (O) atoms adsorption of doped graphene nanoribbons. We further inspected the differential charge density, energy band structure, partial state density, electron energy loss spectrum, as well as the valence electron state of impurity atoms. The results revealed the significant effect of Li, Na and K atoms on the graphene nanoribbons, presenting n-type direct band gap degenerate semiconductors with the band gap values of 0.438, 0.529 and 0.494 eV, respectively. An increase in the adsorption of O in turn changed the materials into p-type direct band gap degenerate semiconductors with the band gap values of 0.573, 1.011 and 0.967 eV, respectively. Partial charge density demonstrated a charge migration between the atoms, resulting in a certain change in the electronic properties of the materials. Additionally, the hybridization and local effects of the adsorbed atoms and C atoms resulted in the promotion of the electronic properties near the Fermi level to be significantly modulated.
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Funding
This work is supported by National Natural Science Foundation of China No. 11964026 and Natural Science Foundation of Inner Mongolia No. 2023LHMS01014, No. 2016BS0107, No. 2019MS01010 and No. 2019MS06017. It is also supported by Higher Educational Scientific Research Projects of Inner Mongolia No. NJZZ22470 and No. NJZZ19145 and Inner Mongolia University for Nationalities Research Fund Project No. NMDYB20040. It is also supported by the Inner Mongolia Autonomous Region Youth Capacity Improvement Project No. GXKY22157.
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Weihua Wang designed research; Jiaxu Zhou, Yuxuan Wang, Jie Luo and Mopei Wang performed research; Weihua Wang and Yuxuan Wang analyzed data; Weihua Wang，Jiaxu Zhou, Jie Luo and Mopei Wang wrote the paper.
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Wang, W., Wang, Y., Zhou, J. et al. Modulation on electronic do** of graphene nanoribbons using alkali and oxygen atoms adsorption. Opt Quant Electron 56, 437 (2024). https://doi.org/10.1007/s11082-023-05937-9
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DOI: https://doi.org/10.1007/s11082-023-05937-9