2026/07/17 by Manoj Gadtoula, Clayton Conner, Avinash Sah +2
#cond-mat.mtrl-sci
The recent synthesis of pentagonal PdTe2 monolayer motivates broader research interests in transition-metal ditellurides whose electronic phases are governed by symmetry and structural reconstruction. The pentagonal phase of transition-metal ditellurides exhibits electronic properties that are dramatically different from those of its hexagonal counterpart due to its lower crystalline symmetry. Using first-principles calculations, we study monolayer XTe2 (X=Pd,Pt,Ni) in both hexagonal and pentagonal polymorphs. By constructing a continuous structural interpolation between the hexagonal and pentagonal phases, we show that the semimetal (hex)-to-semiconductor (penta) transition occurs only after an intermediate structural threshold rather than at the onset of symmetry reduction. The gap opening coincides with the formation of Te--Te dimers, which drive the bonding--antibonding splitting of the Te p states and reorganize the band edges. In addition, the nonsymmorphic symmetry of the pentagonal phase enforces band degeneracies at the Brillouin-zone boundary, leading to symmetry-protected two-dimensional (2D) Dirac states. These results establish pentagonal XTe2 monolayers as a new class of 2D semiconductors in which symmetry constraints and local bonding collectively shape the unconventional semiconducting electronic structure.