Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe2 Monolayer
Bibek Chettri,
Prasanna Karki,
Pronita Chettri
et al.
Abstract:Density functional theory based on projector‐augmented wave methodology is employed to conduct an in‐depth investigation into the structural, optical, and electrical properties of pristine PdSe2 and Pt‐doped PdSe2 monolayers. The computational framework uses the Perdew–Burke–Ernzerhof functional within the generalized gradient approximation. Evaluation of the calculated formation energy (Eform) and binding energy (Eb) demonstrates the thermodynamic favorability of Se vacancy on PdSe2 and the formation of a str… Show more
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