Strain modulating electronic band gaps and SQ efficiencies of semiconductor 2D PdQ₂ (Q = S, Se) monolayer.

ABSTRACT: We studied the physical, electronic transport and optical properties of a unique pentagonal PdQ₂ (Q = S, Se) monolayers. The dynamic stability of 2Dwrinkle like-PdQ₂ is proven by positive phonon frequencies in the phonon dispersion curve. The optimized structural parameters of wrinkled pentagonal PdQ₂ are in good agreement with the available experimental results. The ultimate tensile strength (UTHS) was calculated and found that, penta-PdS₂ monolayer can withstand up to 16% (18%) strain along x (y) direction with 3.44 GPa (3.43 GPa). While, penta-PdSe₂ monolayer can withstand up to 17% (19%) strain along x (y) dirrection with 3.46 GPa (3.40 GPa). It is found that, the penta-PdQ₂ monolayers has the semiconducting behavior wit

SUBMITTER: Raval D 

PROVIDER: S-EPMC8863876 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature