Optimizing kesterite solar cells from Cu 2 ZnSnS 4 to Cu 2 CdGe(S,Se) 4

Wexler, Robert B.; Gautam, Gopalakrishnan Sai; Carter, Emily A.

doi:10.1039/D0TA11603C

Title: Optimizing kesterite solar cells from Cu ₂ ZnSnS ₄ to Cu ₂ CdGe(S,Se) ₄

Journal Article · Tue Apr 20 00:00:00 EDT 2021 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/D0TA11603C· OSTI ID:1775164

^[1];

^[2]

Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, USA
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, USA, Office of the Chancellor and Department of Chemical and Biomolecular Engineering

Kesterite solar cells, based on the prototypical absorber material Cu₂ZnSnS₄ (CZTS), are cheap, nontoxic, and chemically stable, thus rendering them promising, beyond-Si photovoltaic technologies. Their efficiencies, however, are limited by the formation of defects that decrease the short-circuit current by creating deep traps where nonradiative recombination of photoexcited charge carriers occurs via the Shockley–Read–Hall mechanism. To suppress the formation of these defects, specifically the most deleterious 2Cu_Zn + SnZn antisite cluster, we devised an ion substitution strategy involving complete Cd- and Ge-substitution and partial selenization, ultimately arriving at the optimal composition, Cu₂CdGeS₃Se (CCdGSSe). Using density functional theory and ab initio thermodynamics, we predict that complete Cd- and Ge-substitution leads to a 125% increase in the formation energy of the deep-trap-inducing 2Cu_Cd + Ge_Cd. Additionally, 25% selenization optimizes the predicted band gap (1.43–1.47 eV, as calculated from a hybrid functional) with respect to the Shockley–Queisser limit. In addition to providing a practical and novel ion substitution strategy, we also elucidate the mechanisms of defect suppression and promotion by Ge and Se, highlighting the key role of the inert pair effect and metal-chalcogen bond covalency, respectively. As a result, due to its ideal thermodynamic and electronic characteristics, CCdGSSe should reinvigorate research on kesterite-based solar cells, optimizing the rich materials space afforded by ion substitution and post-quinary compositions.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0002120

OSTI ID:: 1775164

Alternate ID(s):: OSTI ID: 1808067

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Vol. 9 Journal Issue: 15; ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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14 SOLAR ENERGY
36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
42 ENGINEERING
Solar cells
kesterite
CZTS
defects
ion substitution
density functional theory
inert pair effect

Title: Optimizing kesterite solar cells from Cu 2 ZnSnS 4 to Cu 2 CdGe(S,Se) 4

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Title: Optimizing kesterite solar cells from Cu ₂ ZnSnS ₄ to Cu ₂ CdGe(S,Se) ₄