Dear Maykel,

There are several free and open-source programs such as Quantum Espresso (https://www.quantum-espresso.org), elk (http://elk.sourceforge.net), etc. that can help you to study the electronic structure of materials with periodic, semi-periodic and non-periodic boundary conditions. For you particular case, you can for example perform standard first-principles calculations for bulk structure of your materials using one of the above codes and then downfold a low-energy hamiltonian for the electronic bands of your interest using Wannier90 which is again a free program (http://www.wannier.org). Having this tight-binding Hamiltonian you can play with dimensionality (i.e. construct quantum well or quantum dots), manually incorporate potential terms and calculate the physical parameters relevant to your problem. Hope this information helps.

Dear Maykel Courel,

The following article may help you,

Recent progress on quantum dot solar cells: A review

Mohammad Saeed Bahramy thank you for your explained response and details. Thank you for the links, I will check them!

Rudrarapu Aravind thank you for your suggestion, I will download the review article for information!

Dear Maykel Courel ,

I think the best one is “Sesame” software package for numerical computation of classical semiconductor.and also, there are number of free Numerical simulations for essential aspects of photovoltaic research and design software packages for solar cell modeling in 1-dimension, including AMPS, PC-1D, SCAPS, and wxAMPS .as in the following references:

[1] Zhu H, Kalkan AK, Hou J, and Fonash SJ, in AIP Conference Proceedings. Vol. 462 (AIP, 1999) pp. 309

[2] Basore PA and Clugston DA, in Photovoltaic Specialsts Conference, 1996., Conference Record of the Twenty-Fifth IEEE (IEEE, 1996) pp. 377–381.

[3] Burgelman M, Nollet P, and Degrave S, Thin Solid Films 361, 527 (2000).

[4] Liu Y, Sun Y, and Rockett A, Solar Energy Materials and Solar Cells 98, 124 (2012)

Mahmood H. M. Thank you for your answer, I have used SCAPS but it is for thin film solar cells not to study the impact of quantum confinement on solar cells. The same is happening with AMPS. I need actually a software that combine both quamtum principles and semiconductor transport equations.

Further to my previous comment, below are a few papers in which we have used a scheme called coupled Poisson-Schrödinger method that combines Poisson equation with a tight-binding supercell hamiltonian downfolded from standard first-principles codes to realistically simulate the effect of quantum confinement at the surface of semiconductors:

[1] M.S. Bahramy et al., Nat. Commun. 3, 1159 (2012).

[2] P. King et al., Phys. Rev. Lett. 108, 117602 (2012).

[3] M. Sakano et al. Phys. Rev. Lett 110, 107204 (2013).

[4] Y. Matsubara et al., Nat. Commun. 7, 11631 (2016).

[5] O. J. Clark et al., Phys. Rev. B 99, 045438 (2019).

Mohammad Saeed Bahramy Thank you for taking your time to suggest these works, I will revise it. Regarding quantum expresso, I have tried to install it in a lap with windows using the extension .exe but I get lost within so much indications, please, do you have any particular recommendation for its instalation in windows? Thank you

Dear Urs Aeberhard that's a great new! I know your works on quantum wells and superlattice solar cells simulation using Green's function method. It would be a pleasure to use your software when available! Thank you

Dear Maykel Courel

If you want to run programs such as Quantum Espresso, I strongly recommend you to have a dedicated linux machine with at least a few cores. If you still want to run it on a laptop, you can either create a dual-boot partition and install ubuntu alongside your Windows OS (see here: https://vitux.com/how-to-install-ubuntu-18-04-along-with-windows-10/), or run ubuntu (or any other linux OS) as a virtual machine on your Windows (https://ubuntu.com/tutorials/tutorial-ubuntu-on-windows#1-overview). The installation of Quantum Espresso on Ubuntu is quite straightforward; all you need is a fortran compiler (such as gfortran) and some libraries (Lapack, BLAS, etc.).

Mohammad Saeed Bahramy Thank you for your recommendation. I see that it is somewhat difficult to do it in windows. I will follow your recommendation! Thank you!

Dear Maykel Courel

In addition to the previous answers, I would also recommend you to have a look at SolCore : https://www.solcore.solar

It is a python based (free) complete semiconductor solver able of modeling the optical and electrical properties of a wide range of solar cells. In particular, Quantum Wells are treated through 1D Schrodinger equation or 4 bands kp method.

Milos Dubajic Thank you for your response, it seems to be a great program to perform quantum well solar cell calculations.