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@ARTICLE{Lin:902979,
      author       = {Lin, Weyde M. M. and Yazdani, Nuri and Yarema, Olesya and
                      Yarema, Maksym and Liu, Mengxia and Sargent, Edward H. and
                      Kirchartz, Thomas and Wood, Vanessa},
      title        = {{R}ecombination {D}ynamics in {P}b{S} {N}anocrystal
                      {Q}uantum {D}ot {S}olar {C}ells {S}tudied through
                      {D}rift–{D}iffusion {S}imulations},
      journal      = {ACS applied electronic materials},
      volume       = {3},
      number       = {11},
      issn         = {2637-6113},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2021-04725},
      pages        = {4977 - 4989},
      year         = {2021},
      abstract     = {The significant performance increase in nanocrystal
                      (NC)-based solar cells over the last decade is very
                      encouraging. However, many of these gains have been achieved
                      by trial-and-error optimization, and a systematic
                      understanding of what limits the device performance is
                      lacking. In parallel, experimental and computational
                      techniques provide increasing insights into the electronic
                      properties of individual NCs and their assemblies in thin
                      films. Here, we utilize these insights to parameterize
                      drift–diffusion simulations of PbS NC solar cells, which
                      enable us to track the distribution of charge carriers in
                      the device and quantify recombination dynamics, which limit
                      the device performance. We simulate both Schottky- and
                      heterojunction-type devices and, through
                      temperature-dependent measurements in the light and dark,
                      experimentally validate the appropriateness of the
                      parameterization. The results reveal that Schottky-type
                      devices are limited by surface recombination between the PbS
                      and aluminum contact, while heterojunction devices are
                      currently limited by NC dopants and electronic defects in
                      the PbS layer. The simulations highlight a number of
                      opportunities for further performance enhancement, including
                      the reduction of dopants in the nanocrystal active layer,
                      the control over doping and electronic structure in
                      electron- and hole-blocking layers (e.g., ZnO), and the
                      optimization of the interfaces to improve the band alignment
                      and reduce surface recombination. For example, reduction in
                      the percentage of p-type NCs from the current $1–0.01\%$
                      in the heterojunction device can lead to a $25\%$ percent
                      increase in the power conversion efficiency.},
      cin          = {IEK-5},
      ddc          = {620},
      cid          = {I:(DE-Juel1)IEK-5-20101013},
      pnm          = {1215 - Simulations, Theory, Optics, and Analytics (STOA)
                      (POF4-121)},
      pid          = {G:(DE-HGF)POF4-1215},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000756989100034},
      doi          = {10.1021/acsaelm.1c00787},
      url          = {https://juser.fz-juelich.de/record/902979},
}