13
$\begingroup$

I was wondering if all the recent success of perovskite solar cells was accomplished purely experimentally or if there was some materials modeling aspect in it.

$\endgroup$
2
  • 3
    $\begingroup$ Related: link.springer.com/referenceworkentry/10.1007/… $\endgroup$
    – Tyberius
    Apr 29 '20 at 3:49
  • $\begingroup$ Experimental tag can possibly stay: This is certainly a question that belongs on our site (since it's literally about materials modeling) but it also has to do with experimental materials science. Many experimental groups do maybe 60% experiments and 40% calculations (nowadays the other way around due to COVID lockdown) so they're welcome on this site, and would find it useful to be able to track this tag. If in 2 years there's only 3 questions with this tag, then maybe we can remove it :) $\endgroup$ Jun 26 '20 at 22:08
10
$\begingroup$

If you are looking for theoretical prediction of candidate perovskite solar cell materials; I have come across several papers that couple high-throughput density functional theory calculations along with machine learning for new material prediction. I haven't seen any solar cell compound discovery theoretical work that eventually validated their predictions through experiments though. However, this is not a result of an extensive search, so concluding "materials modelling has not contributed to solar cell materials discovery" is not right.

  • Lu, S., Zhou, Q., Ma, L., Guo, Y., Wang, J., Rapid Discovery of Ferroelectric Photovoltaic Perovskites and Material Descriptors via Machine Learning. Small Methods 2019, 3, 1900360. https://doi.org/10.1002/smtd.201900360
  • Im, J., Lee, S., Ko, T. et al. Identifying Pb-free perovskites for solar cells by machine learning. npj Comput Mater 5, 37 (2019). https://doi.org/10.1038/s41524-019-0177-0
  • Jacobs, R., Luo, G., Morgan, D., Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells. Adv. Funct. Mater. 2019, 29, 1804354. https://doi.org/10.1002/adfm.201804354
  • Choudhary et al. Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods Chem. Mater. 2019, 31, 15, 5900–5908 Publication Date:July 17, 2019 https://doi.org/10.1021/acs.chemmater.9b02166

I did find machine learning ferroelectric perovskite modelling paper that validated predictions through experiments.

$\endgroup$
3
  • 1
    $\begingroup$ Interesting references, but your comment "I haven't seen any solar cell compound discovery theoretical work that eventually validated their predictions through experiments though" indicates that the search is still on!!! $\endgroup$ Jun 13 '20 at 17:35
  • 1
    $\begingroup$ That's right. But please do note that I wrote this answer to present some of the interesting papers I had seen on this topic. This is not a result of an extensive search and therefore it's not right to conclude "there's no theoretical contribution for solar cell material synthesis". $\endgroup$ Jun 13 '20 at 18:44
  • 1
    $\begingroup$ It might be helpful if you could include "This is not a result of an extensive search" in your answer, so that this is made clear. $\endgroup$ Jun 13 '20 at 18:50
5
$\begingroup$

To add to the previous answer: the new lead-free halide double perovskite $\ce{Cs_2InAgCl_6}$ was discovered by first-principles and then synthesized:

I'm sure there are other such examples. In addition ab-initio calculations made many predictions on specific materials properties of existing perovskites before they were measured (more common than discovering new ones).

$\endgroup$
0

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.