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.

This study investigates the structural and electronic properties of Au-doped silicene nanoribbons (SiNRs) under the influence of an external electric field of 0.4 eV/Å, utilizing density functional theory (DFT). The stability and structural integrity of SiNRs following Au doping are assessed, considering two distinct doping configurations: the top configuration and the valley configuration, where each unit cell incorporates a single Au atom. The formation energies of the doped systems are calculated to evaluate their thermodynamic stability based on DFT principles. Furthermore, detailed analyses of the density of states (DOS) and energy band structures are conducted. Both doping configurations exhibit metallic characteristics, indicating potential applicability in future nanoelectronic devices.

In the paper, we investigate the structure and electronic properties of the pristine germanene nanoribbon and four adsorption configurations of 1F and 2F on the substrate of germanene nanoribbon. We obtained the parameters of the most stable structures of pristine germanene nanoribbon and four adsorption configurations. The band structure and the density of state and the part density of state for each element were also obtained. Findings show the adsorption configuration of 1F-GeNR.bridge has no band structure, while other configurations are semimetals with band gap from 0.175eV to 0.67eV; both four adsorption configurations are chemisorption and non-magnetic. The charge distribution of all configurations also was investigated; it showed that there is a charge shift from Ge atoms towards F atoms due to their electronegativity difference.

Applying first-principles calculations, the investigation of the geometrical and electronic properties of Pr adsorption armchair silicene nanoribbons structure has been established. The results show that the bandgap doped Pr has been changed, which is the case for chemical adsorption on the surface of ASiNRs; this material became metallic with the peak of valance band contact fermi level. Moreover, the survey to find the optimal height 1.82 Å of Pr and 2.24 Å bond length Si-Si, and Si-Si-Si bond angle 108005’, energy adsorption is -7.65 eV, buckling is 0.43 Å with structure stability close to the pristine case, has brought good results for actively creating newly applied materials for the spintronic and optoelectronics field in the future.