Electronic structure modification in two-dimensional pentagonal PdS2 by external strain

We investigated the electronic structure modifications in two-dimensional (2D) pentagonal PdS2 materials by external strains. In the absence of external strain the 2D pentagonal PdS2 materials are indirect band gap semiconductors. The band gap decreases with an increase in the number of stacking PdS2 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 PdS2 materials. This strain tunability of electronic structures of 2D pentagonal PdS2 materials may be useful for their electro-mechanical applications.The accepted manuscript in pdf format is listed with the files at the bottom of this page. The presentation of the authors' names and (or) special characters in the title of the manuscript may differ slightly between what is listed on this page and what is listed in the pdf file of the accepted manuscript; that in the pdf file of the accepted manuscript is what was submitted by the author