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I would like to pursue a Masters degree in Materials Science and more focused towards solar materials to make it more efficient and reducing the energy payback time.
I had taken this course and was pretty sure that material science has a humongous role for a solar future.

I just wanted to know how computational material science and in turn DFT, has played a role in developing better solar materials. In specific Thin-film solar materials and CIGS solar cells!

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To make a start in answering this question, here is a review on "Computational predictions of energy materials using DFT" by Jain et al. (2016).

The bar for inclusion was:

examples where theoretical prediction has led to the experimental discovery of a new material or exposed an important technological facet of a known material.

Table 1 contains a couple of examples from the photovoltaics field (although not the specific subfields mentioned in the question):

  • 2007 PCDTBT, Candidate copolymer donor material with high power conversion efficiency for bulk-heterojunction organic photovoltaic solar cells
  • 2014 Organic dyes, New class of organic dyes for dye‐sensitized solar cells
  • 2013–2015, Ba2BiTaO6, p-Type transparent conducting oxide that utilizes alignment between Bi 6s and O 2p states
  • 2014, TaIrGe, Unconventional p-type half-Heusler transparent conducting oxide composed of all heavy metal atoms

By now, publishing an update of this table would probably be worthwhile.

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