Figure 5.

(a) Optimized atomic structure, phonon spectra and electronic band structure (at the HSE06 level) of the Pd₂S₃ monolayer; (b) Top and side views of the heterostructure composed of the Pd₂S₃ and Pd₂Se₃ monolayers; (c) Band alignments of the Pd₂S₃, Pd₂Se₃, PdS₂, PdSe₂, MoS₂, and MoSe₂ monolayers calculated using the HSE06 functional. The numbers are the CBM and VBM energies with respect to the vacuum level, which is set to zero when calculating the band alignment diagrams; (d) Computed PCE contour as a function of the donor bandgap and conduction band offset. Violet open stars mark the PCEs of Pd₂S₃/Pd₂Se₃, PdS₂/PdSe₂, and MoS₂/MoSe₂ heterostructure solar cells.