If you are Looking forward to some Molecular Dynamics based studies, you can use the Gromacs Software, for Density Functional theory applications you can use the Gaussian software.

Dear Vikash,

For one dimensional models you can use SCAPS. If you seek higher conventionality you can use SilVACO of TCAD. Naturally you can use SILVACO for one dimensional structure too but it is littel bit more complicated than SCAPS.

As an example see the papers: Article Possible efficiency boosting of non-fullerene acceptor solar...

Dear Vikash,

The SILVACO is the professional tool to calculate the photovoltaic parameters of organic solar cells, but you must even use the examples to be able to build exactly your correct program. I would suggest looking for some good examples in the help of silvaco. package,

in attached I am sending you the titles of some scientific contributions that may be useful to you:

1 - https://www.researchgate.net/publication/289706136_Organic_Solar_Cells_organic_solar_cell

2 - https://www.researchgate.net/publication/338313035_Ternary_organic_solar_cells

3- https://www.researchgate.net/publication/283938523_Numerical_Optimization_of_Lead_Free_Perovskite_Solar_Cell

Dear vikash,

Device simulation can aid in elucidating the relationship between material property and device performance. OSCs based on planar architecture have been successfully modeled using two dimensional device simulators. I suggest analyze OSCs by using two dimensional (2D) COMSOL Multiphysics. Attached file an exemple for that :

- https://www.sciencedirect.com/science/article/pii/S0927024816001197

good luck.

Article Electron transport material effect on performance of perovsk...

Article Enhancement of efficiency and stability of CH3NH3GeI3 solar ...

Article An optimized perovskite solar cell designs for high conversi...

Enhancement of efficiency and stability of CH3NH3GeI3 solar cells with CuSbS2

• January 2020
• Optical Materials 99:109607
• DOI:
• 10.1016/j.optmat.2019.109607
• Projects:
• Studies on Synthesis, Extraction and Use of Products and Materials for Environment and Energy
• Study and modeling of new generation solar cells

GPVDM is also good