Penta-BeS2 monolayer: A new 2D material

Abstract

Applying the concepts of density functional theory, we have predicted a new two dimensional material namely penta-BeS2 monolayer with a pentagonal structure similar to that of pentagraphene. The cohesive energy calculation suggests that this new 2D material is energetically stable. Furthermore, the dynamic stability of the monolayer is predicted by phonon dispersion calculation, the absence of imaginary modes and high value of maximum phonon frequency confirms the high dynamic stability of the proposed structure. The mechanical stability of the newly designed structure is also checked based on elastic constant calculation. The presence of remarkable mechanical properties along with a wide band gapof 2.56 eV, the indirect semiconductor, penta-BeS2 monolayer may be considered as a potential candidate for future application in the field of nanoelectronics.