You can use Silvaco Tcad tools to simulate the solar cells and LEDs. We used it for modelling silicon solar cells. You can follow the simulation in the book chapter in the link: Chapter Solar cells and arrays: Principles, analysis and design
In the quantitative analysis, first, an explanation for how to construct the solar cell structure using SILVACO process simulator Athena is presented. Second, the electrical and optical performance parameters are presented using the output from SILVACO device simulator Atlas. Finally, the npn structure performance is simulated for different emitter sidewall treatments introduced.
I assume that it can be used also to simulate the organic and perovskite solar cells if their technological and physical parameter's are known.
We used also the simulator SCAPS to simulate organic solar cells. Article Numerical study of organic graded bulk heterojunction solar ...
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The solvers in SCAPS are similar to that of SilVACO. In fact one could basically define the organic semicondcutor parameters similar to that of the inorganic semiconductors. We will publish a paper in this context in the near future.
There is a dedicated software for such organic devices. It is the simulator Fluxim We did not use it. For more information please follow the link : https://www.fluxim.com/
The tools I know: Lumerical Device, RSoft, Silvaco TCAD and Sentaurus TCAD. I specially liked RSoft because it included a fast powerful simulation tool called RCWA. However, Silvaco and Sentaurus TCADs are more powerful in simulating the non-optical part and Lumerical is more powerful in simulating the optical part of the simulations.
Gauss view with Gaussian is the best simulation approach to design new molecules. This is first choice because it is cheaper than other simulation software/packages. Its also depend which type of properties you want to study then you can select simulation tool.
All these are free and relatively user friendly. You can try Comsol and Silvaco Tcad as paid software. I found SCAPS-1D to be the most versatile one and it's highly regarded in the PV community. You can find the user manual for SCAPS in the attached file section.