Modeling Cu2ZnSnS4 (CZTS) solar cells with kesterite and stannite phase variation

Cu2ZnSnS4 (CZTS) may exhibit both kesterite and stannite polymorphs and shows promise as an absorber layer in thin film photovoltaic solar cells to be produced at terawatt scales. This study examines the effects of CZTS polymorphism and inhomogeneous distributions of CZTS polymorphs on device characteristics under scenarios of single phase films, a sinusoidal variation between kesterite and stannite with depth, and single phase films with thin layers of the other polymorph at both interfaces. In general, stannite-only devices are predicted to have higher efficiency than kesterite-only devices and sinusoidal grading results in efficiency between those of the pure phases. However, the device performance is relatively insensitive to the wavelength of the sinusoidal grading and rather is very sensitive to the phase present at the CdS interface. Predicted AM1.5 current-voltage (J-V) curves and descriptive metrics as well as wavelength-resolved quantum efficiencies are reported for all models. Based on these results, we propose control of cation ordering in CZTSSe as a mechanism for device design using bandgap grading and interface engineering without variation of stoichiometry.