What do you need is to solve the semicondcutor equations in different semiconductor layers of the device. These equations are two continuity equations for electrons and holes, two current equations for electrons and holes and the Poisson equation. You need also the boundary conditions and the excitations applied on the solar cell as the applied voltage and the incident solar radiation.
You need the material parameters either optical and electrical such as the absorption coeffect, the mobility, the trap density, the doping concentration, the energy gap and the effective density of sate. and the dielectric constant, the capture cross section and the thermal velocity. You may need also the trap density at the interfaces at the interface of the heterojunctions.
You may need also to solve the electric field wave equations to simulate the optical properties of the materials.
There is already software packages which can be used to simulate the solar cells such as Silvaco TCAD and SAPS -1D
The solution method in these software suits may lead you to solve using COMSOL. I think there is already published solutions using this software for the solar cells. They will help you solve your problem.