First-Principles Study of the Hexagonal T-Phase PdSe2Monolayer and Its Application in Solar Cells

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Department of Physics


We show that the puckered pentagonal morphology of the layered PdSe2 can be effectively tuned by the lithiation/delithiation process which will induce its phase transition to an octahedral coordinated MoS2-type hexagonal T-phase. Calculations based on density functional theory predict the hexagonal T-PdSe2 monolayer to be stable with the band gap of about 1 eV, the photoabsorption coefficient of ?5 × 105 cm-1, the electron mobility of 2.3 × 104 cm2 V-1 S-1, and the electron/hole mobility ratio of ?758 with an anisotropic character. Subsequently, we show that these extraordinary electronic properties can be used to fabricate the type-II heterostructures with the other transition metal dichalcogenides for photovoltaic cells. In particular, the calculated maximum power conversion efficiency of the engineered heterostructures consisted of T-PdSe2/MoS2, P-PdSe2/MoTe2, and P-PdSe2/MoSe2 can reach as high as ?17, ?17, and ?22%, respectively, suggesting the layered PdSe2 to be a candidate material for the next-generation photovoltaic solar cells.

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©2020 American Chemical Society. Publisher’s version of record: https://doi.org/10.1021/acs.jpcc.0c05632

Publication Title

Journal of Physical Chemistry C