Yielding high photovoltaic conversion efficiency by Pd-decoration on Si-based interface: A density-functional theory study

There has been showing great interest in boosting the performance of III-V/Si multi-junction solar cell, which is low-cost and offering high photovoltaic conversion efficiency. Adding noble-metal nano-array at the interface between the Si and III -V materials is one of most effective ways. This theoretical work comprehensively studied the atomic structure, electronic properties, and optical response of Pd-decoration on the Si(111) surface by using density-functional theory calculations. The structural stability calculations showed that Pd atoms could exist on Si surface in many forms. The calculated differential charge density with Bader charge showed that the charge transfer between Pd and Si atoms would increase the generation of electron-hole pairs. At the same time, Pddecoration could reduce the work function and improve the optical conductivity of Si surface. In addition, the modification of Pd atoms would create new energy levels near the Fermi level in the band gap of Si surface. These energy levels enable Si bottom cell to undergo electron inter-band transitions under weak light irradiation, improving the utilization of weak light. This work provided a micro physical explanation for the improvement of III-V/Si solar cell by using noble-metal nano-array.