Tailored modifications of the electronic properties of g-C 3 N 4 /C 2 N- h 2D nanoribbons by first-principles calculations.
Dong FanMaoye YinMinghui ZhuHeng-Shuai LiZhihao WangHaiquan HuFeng GuoZhenbao FengJun LiXiaocheng HuDong ZhangZhi LiPublished in: Physical chemistry chemical physics : PCCP (2023)
The electronic structure of g-C 3 N 4 /C 2 N- h 2D nanoribbons was investigated by first-principles calculations. As a splice structure, we first computed the three magnetic coupled states of g-C 3 N 4 /C 2 N- h 2D nanoribbons. After self-consistent calculations, both the antiferromagnetic and paramagnetic coupling states become ferromagnetic coupling states. It was proved that the ferromagnetic coupling state is the most stable state. Thermodynamic stability was subsequently verified based on the ferromagnetic coupling state. It had a steady electron spin polarization, with a magnetic moment of 1 μ B for each primitive cell. It changed from a direct band-gap semiconductor to an indirect band-gap semiconductor and exhibited the properties of a narrow band gap semiconductor through the analysis of the energy band and charge density. To transform the electronic structure, we adsorbed different transition metals in g-C 3 N 4 /C 2 N- h 2D nanoribbons. We investigated the electronic structure of g-C 3 N 4 /C 2 N- h 2D nanoribbons adsorbed by different transition metals. It was shown that the electronic structure of g-C 3 N 4 /C 2 N- h 2D nanoribbons could be regulated by the adsorption of different transition metal atoms. Moreover, the adsorption of Fe and Ni can generate a 100% polarized current in the Fermi surface, which will provide more application potential for spintronics devices.
Keyphrases
- room temperature
- ionic liquid
- density functional theory
- transition metal
- molecular dynamics
- molecular dynamics simulations
- aqueous solution
- human health
- single cell
- molecularly imprinted
- atomic force microscopy
- monte carlo
- stem cells
- computed tomography
- mesenchymal stem cells
- mass spectrometry
- high resolution
- bone marrow