Band Edge Positions and Their Impact on the Simulated Device Performance of ZnSnN2-Based Solar Cells

ZnSnN₂ (ZTN) has been proposed as a new earth abundant absorber material for photovoltaic (PV) applications. While carrier concentration has been reduced to values suitable for device implementation, other properties such as ionization potential, electron affinity, and work function are not known. Here, we experimentally determine the value of ionization potential (5.6 eV), electron affinity (4.1 eV), and work function (4.4 eV) for ZTN thin film samples with Zn cation composition Zn/(Zn+Sn) = 0.56 and carrier concentration n = 2 × 10¹⁹ cm^-3. Using both experimental and theoretical results, we build a model to simulate the device performance of a ZTN/Mg:CuCrO₂ solar cell, showing a potential efficiency of 23% in the limit of no defects present.We also investigate the role of band tails and recombination centers on the cell performance. In particular, device simulations show that band tails are highly detrimental to the cell efficiency, and recombination centers are a major limitation if present in concentration comparable to the net carrier density. The effect of the position of the band edges of the p-type junction partner was assessed too. Through this study, we determine the major bottlenecks for the development of ZTN-based solar cell and identify avenues to mitigate them.