Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe₂ Monolayer

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 PdSe 2 and Pt‐doped PdSe 2 monolayers. The computational framework uses the Perdew–Burke–Ernzerhof functional within the generalized gradient approximation. Evaluation of the calculated formation energy ( E form ) and binding energy ( E b ) demonstrates the thermodynamic favorability of Se vacancy on PdSe 2 and the formation of a strong PtPdSe 2 bond. The intrinsic indirect bandgap of PdSe 2 (1.2 eV) undergoes a transition to a direct bandgap (0.71 eV) following Pt doping. In the context of optoelectronic applications, the investigation of optical properties reveals an elevated dielectric constant of 4.6 and 1.9 in the XX and ZZ planes for Pt‐doped PdSe 2 . Enhanced optical absorption is observed at ≈6.8 and 10.7 eV in the XX and ZZ planes, respectively. A notable redshift in the absorption coefficient and reflectivity constitutes significant findings. These results underscore the potential of tailoring PdSe 2 optical and electrical properties, offering promising avenues for applications, particularly in the domain of nanoelectronics and optoelectronics devices.