Structural, Electronic, and Transport Properties of Hydrogen‐Passivated Armchair Germanium Sulfide Nanoribbons: A Density Functional Theory Study

The investigation of armchair germanium sulfide nanoribbons’ (AGeSNRs) properties, including the structural, electronic, and transport properties, has been calculated based on density functional theory and their applications in the area of photovoltaic materials such as solar cells. The calculation of binding energy shows that the configurations are thermodynamically stable, and it is observed that the stability increases with an increase in ribbon width. Also, the variation of binding energy with respect to varying ribbon width is plotted. The diagram and density of states calculations are studied to focus on the electronic properties, showing the configurations’ semiconducting nature. It is observed that the bandgap values decrease as the width of the ribbon increases in configurations. Finally, the two‐probe device model is designed to investigate the transport property. The calculation of the characteristics shows the simple diode behavior for the considered configurations. On the basis of these properties, the applicability of H‐passivated AGeSNRs can be explored in the case of futuristic photovoltaic devices such as solar cells.