Silicene nanoribbons (SiNRs), as one-dimensional derivatives of silicene, exhibit highly anisotropic charge transport and hold significant promise for future nanoelectronics applications. In this work, we systematically investigate the structural stability and electronic properties of hydrogen-passivated SiNRs doped with aluminum using first-principles density functional theory calculations performed with the VASP package. Several possible Al substitutional doping configurations are examined, among which three representative geometries-top, valley, and 1-1 arrangements-are identified as energetically stable, while other configurations undergo severe structural distortions or bond breaking during structural relaxation. Formation energy analysis indicates that the 1-1 alloy configuration is the most thermodynamically favorable due to the symmetric distribution of Al dopants and a balanced local bonding environment. Electronic structure calculations reveal that pristine hydrogenated SiNRs are narrow-gap semiconductors with a band gap of approximately 0.325 eV, whereas all stable Al-doped systems undergo a transition to semi-metallic behavior. This electronic transformation originates from the incorporation of group-III aluminum atoms, which introduce hole carriers and shift the Fermi level, leading to enhanced electrical conductivity. In addition, the tunability of the electronic properties is further explored under a constant external electric field of 0.15 eV/Å, demonstrating additional control over the electronic response of the doped nanoribbons. These results highlight aluminum doping, in combination with external electric-field modulation, as an effective strategy for tailoring the electronic characteristics of silicene nanoribbons and suggest promising opportunities for the design of low-dimensional materials with controllable transport properties for advanced nanoelectronics and optoelectronic applications.

There are many methods and software for simulating materials in practice today, each software or computational method has its own advantages and disadvantages. In the process of studying and researching material simulation, we found that the VASP software combined with the Density Functional Theory (DFT) method is perfect up to this point. Reliability, accuracy, and low resource and time consumption during the calculation process are the standout advantages of this combination. DFT calculations on VASP require the precise construction of input data, including the input files, and it is not necessary to write code to process the output data, which is a significant advantage compared to other methods. Output data is processed through commonly used support software such as Origin and VESTA, which is an advantage of this simulation calculation method.

The paper presents the results of a study on the essential physical properties of armchair SiSn nanoribbon (SiSnNR) material, based on density functional theory (DFT) using the quantum simulation program VASP. Structural parameters are highlighted along with electronic and optical properties. The findings reveal that SiSnNR exhibits significant differences in bond lengths, bond angles, and buckling compared to SiNR and SnNR. SiSnNR demonstrates semiconducting properties, with a direct band gap width of approximately 0.3123Å calculated using GGA-PBE, increasing to 0.5892Å when using the hybrid HSE06 functional. The results indicate that Sn atoms primarily contribute to energy bands below the Fermi level, while Si atoms contribute more to higher energy levels. The study also highlights the overlap of py and pz orbitals, leading to sp2 and sp3 hybridization. In terms of optical properties, the energy range from 3 to 5eV is where SiSnNR exhibits the strongest light absorption. The largest number of electron-hole pairs is generated within the energy range of 8-10eV, resulting in intense optical absorption and transitions in this region.