The structural and electronic properties of sulfur-doped armchair stanene nanoribbons (ASnNRs) have been investigated using Density Functional Theory (DFT). The diverse structural and electronic characteristics induced by the substitution of sulfur atoms were comprehensively analyzed through first-principles calculations, including formation energy, optimized structural parameters, projected density of states (PDOS), and spatial charge density distribution. Various doping configurations were considered by replacing Sn atoms with S at different concentrations and atomic positions, resulting in characteristic doping types such as single-atom doping (top-1S, valley-1S), two-atom doping (ortho, meta, para), and full 1:1 substitution with a 6Sn–6S structure. The results reveal significant changes in the bandgap, increasing slightly from 0.26eV in the pristine state to approximately 0.34eV in the meta configuration, moderately decreasing to 0.15eV in the 100% substitution case, and sharply decreasing in the other configurations. Moreover, most sulfur-doped configurations exhibit non-magnetic behavior similar to pristine ASnNRs, while strong magnetism emerges only in the fully substituted 100% case. These findings demonstrate that sulfur doping can fundamentally modify the electronic and magnetic properties of the material, highlighting its potential application in future spintronic devices.

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.

This work presents a benchmarking study between Lagamine, an in-house developed finite element (FE) code, and COMSOL Multiphysics® (Comsol) commercial software in thermal analyses to investigate their capability in modeling complex manufacturing processes. For this purpose, two case studies, including a NAFEMS benchmark for heat transfer with convection and a Directed Energy Deposition (DED) of a bulk sample, were used as test cases. The simulation models using Lagamine and Comsol solvers for each case were described. The underlying algorithms and theories, as well as the soft-ware development, are investigated. The computational results indicate slight differ-ences between Lagamine and Comsol solutions in both case studies. For the NAFEMS test case, the results obtained with Comsol solver appear to be less dependent on the mesh size than those obtained with Lagamine. For the DED test case, within the chosen configurations of Lagamine and Comsol codes, the maximum difference in the highest peak temperatures obtained from the two codes is about 20%. From an engineering point of view, it is suggested to determine parameters of the FE model consistently with the selected FE code to provide the best match with experimental observations.

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.