Solution-Grown Ternary Semiconductors: Nanostructuring and Stereoelectronic Lone Pair Distortions in I–V–VI2 Materials

Medina-Gonzalez, Alan M.; Yox, Philip; Chen, Yunhua; Adamson, Marquix S.; Rosales, Bryan A.; Svay, Maranny; Smith, Emily A.; Schaller, Richard D.; Wu, Kui; Rossini, Aaron J.; Kovnir, Kirill; Vela, Javier

doi:10.1021/acs.chemmater.2c01410

Title: Solution-Grown Ternary Semiconductors: Nanostructuring and Stereoelectronic Lone Pair Distortions in I–V–VI₂ Materials

Journal Article · 10 August 2022 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.2c01410 · OSTI ID:1905246

Medina-Gonzalez, Alan M. ^[1];

^[2]; Chen, Yunhua ^[2]; Adamson, Marquix S. ^[1]; Rosales, Bryan A. ^[1]; Svay, Maranny ^[1];

^[2]; Schaller, Richard D. ^[3];

^[4];

^[2]; Kovnir, Kirill ^[2];

^[2]

Iowa State Univ., Ames, IA (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States). Center for Nanoscale Materials
Hebei University, Baoding City (China)

Alkali pnictogen dichalcogenides–I–V–VI₂ or APnCh₂–have been identified as promising semiconducting materials for energy conversion devices. However, the controlled nanoscale synthesis and our understanding of the effects of cation ordering and stereochemically active lone pairs on the structures of these ternary compounds remain underdeveloped. Here, we use solution-phase chemistry to synthesize a family of APnCh₂ materials, including LiSbSe₂, NaSbS₂, NaSbSe₂, NaBiS₂, and NaBiSe₂. Our approach utilizes alkali metal hydrides (AH) or carboxylates, A(O₂CR), PnPh₃, and elemental chalcogens as synthetic precursors and oleylamine or 1-octadecene as solvents. Synthetic manipulation via fine-tuning of reaction temperature enables control over the degree of ordering caused by the Sb 5s² lone pair-induced distortions in NaSbS₂. Pair distribution function analysis demonstrates that the structure of the Sb-containing phases deviates much more from a disordered rock salt structure than that of the Bi-containing phases. This local distortion, induced by the Sb lone pair, leads to a previously unreported noncentrosymmetric NaSbS₂ crystal structure, which is additionally supported by second-harmonic generation measurements. Infrared and multinuclear solid-state NMR spectroscopies show that oleylamine or chelating carboxylates and, in some cases, unreacted precursors (LiH and PnPh₃) remain bound to the nanocrystalline surfaces. Further, a deeper understanding of the local atomic environment, long-range ordering, surface chemistry, and optoelectronic properties of these materials may speed up their fundamental study and application.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357; AC02-07CH11358

OSTI ID:: 1905246

Report Number(s):: IS-J-10,871

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 16 Vol. 34; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Solution-Grown Ternary Semiconductors: Nanostructuring and Stereoelectronic Lone Pair Distortions in I–V–VI2 Materials

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Title: Solution-Grown Ternary Semiconductors: Nanostructuring and Stereoelectronic Lone Pair Distortions in I–V–VI₂ Materials