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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},
}