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.