Silicon heterojunction solar cells employing transition metal oxides as carrier selective contact are of particular interest due to the potential of reducing parasitic absorption while featuring optimal electrical properties. Recently, a record efficiency of 23.5% was achieved by employing molybdenum oxide (MoOx) as carrier selective contact. MoOx exhibits advantageous properties with respect to the p-doped standard amorphous silicon contacts due to its lower parasitic absorption and better thermal stability. However, achieving an efficient carrier collection is challenging and not well understood yet. In this work, transport of charge is studied from drift diffusion and atomistic approach by means of numerical simulations. Two different state-of-art computational tools are employed: TCAD Sentaurus for drift diffusion simulations, and VASP for ab initio simulations. Through drift diffusion simulations, the contact formation of molybdenum oxide as carrier selective contact is consistently explored including quantum confinement and transport based in mid-gap energy states. The work function of MoOx is shown to be the core for an efficient charge collection. Thanks to experimental results, it is revealed relevant phenomenon at MoOx/intrinsic amorphous silicon (i-a-Si:H) interface which includes silicon oxide formation and charge accumulated. Therefore, a special focus at interface is here presented, in order to study the inner physics of the detrimental effects and how to avoid them. Altogether, drift diffusion simulations reveal that MoOx thickness is an essential parameter because it strongly determines the work function and hence the efficiency of the solar cell. All the knowledge acquired is used to provide guidelines on the fabrication of these type of solar cells.
Looking at MoOx/a-Si:H interface, ab initio simulations are employed to study interface properties. Accordingly, such interface is analysed using both materials in their crystalline matrix. It is demonstrated that oxygen deficiency tunes the MoOx work function, a statement which is key for the proper contact formation and consistent with drift diffusion results. Finally, the charge arrangement at interface reveals the creation of an interface dipole together with silicon dioxide interlayer which is coherent with drift diffusion simulations analysis.