I need to make a theoretical model of a new solar cell based in 2D materials, but the fact that it's not synthesized yet makes me wonder if its possible to do the simulation using the materials physics properties of different layer of the structure?
Adding to the opinions of the colleagues. You can use device simulators to calculate the performance parameters of a solar cell structure. However you need to know the material properties of the different layer of the structure such as the optical, the electronic and optoelectronic properties.
Yes of course, you can simulate this device using one or two dimensional simulation tools like AMPS-1D, SCAPS-1D, Silvaco-2D or Silvaco-3D, you can get the thoeritical J-V and all related photovoltaic parameters like (Voc, Isc, FF and efficiency).
Adding to the opinions of the colleagues. You can use device simulators to calculate the performance parameters of a solar cell structure. However you need to know the material properties of the different layer of the structure such as the optical, the electronic and optoelectronic properties.
You can use the (i) GPVDM and (ii) SCAPS software for 1D-structures which specially are proper for new material simulations such as perovskite solar cells. The (iii) lumerical-FDTD and lumerical-Device software can use for optical and electrical simulations, respectively and they are proper for all 1-D, 2-D and 3-D schemes. (iv) Silvaco T-CAD is another powerful software for solar cell simulation in all case of all 1-D, 2-D and 3-D. And also, (v) COMSOL multi-physics has the capability of solar cell simulations but it's not very user-friend in this topics for users.
Yes, I think you should simulate your devices through some modeling software such as AMPS-1D, FDTD, Comosl etc...and you can optimize your solar cells in such tools by adding material properties of each layer in the solar cell.