Electronic structure modification in two-dimensional pentagonal PdS2 by external strain
We investigated the electronic structure modifications in two-dimensional (2D) pentagonal PdS<sub>2</sub> materials by external strains. In the absence of external strain the 2D pentagonal PdS<sub>2</sub> materials are indirect band gap semiconductors. The band gap decreases with an increase in the number of stacking PdS<sub>2</sub> monolayers. The external uniaxial and biaxial strains significantly modify the contributions of p-orbitals of S atoms and d-orbitals of Pd atoms to the conduction and valence band edges. It consequently modify the electronic structures of 2D pentagonal PdS<sub>2</sub> materials. This strain tunability of electronic structures of 2D pentagonal PdS<sub>2</sub> materials may be useful for their electro-mechanical applications.