Investigating the Optimal Width and Structural Properties of Pristine/Hydrogenated Penta‐P2Ge Nanoribbons

This study aims to predict the characteristics of pentagonal P2Ge nanoribbons with different edge configurations using density functional theory. The optimal nanoribbon widths are also investigated. The optimal width is determined to be eight times that of the unit cell. Additionally, nanoribbons with different edges exhibit thermodynamic stability. The nanoribbon with the PP edge structure possesses the lowest cohesive energy and therefore is the most stable nanoribbon. The results indicate diverse electronic and magnetic properties of pentagonal nanoribbons depending on their edge configuration and ribbon width. The calculations show that the electronic properties of these pentagonal nanoribbons vary from semiconducting to half, suggesting their potential for application in spintronics. Moreover, the nanoribbons are hydrogenated, resulting in semiconducting properties and band gaps well‐suited for electronic device fabrication, particularly gas sensors. The hydrogenated nanoribbons have more stable energy levels, further from Fermi energy.