Heteroanionic Control of Exemplary Second-Harmonic Generation and Phase Matchability in 1D LiAsS2–xSex

Oxley, Benjamin M.; Cho, Jeong Bin; Iyer, Abishek K.; Waters, Michael J.; He, Jingyang; Smith, Nathan C.; Wolverton, Chris; Gopalan, Venkatraman; Rondinelli, James M.; Jang, Joon I.; Kanatzidis, Mercouri G.

doi:10.1021/jacs.2c05447

Title: Heteroanionic Control of Exemplary Second-Harmonic Generation and Phase Matchability in 1D LiAsS_2–xSe_x

Journal Article · Fri Jul 22 00:00:00 EDT 2022 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.2c05447· OSTI ID:1908127

^[1]; Cho, Jeong Bin ^[2];

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^[4]; Smith, Nathan C. ^[3];

^[3]; Gopalan, Venkatraman ^[4];

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Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Sogang Univ. Seoul (Korea, Republic of)
Northwestern Univ., Evanston, IL (United States)
Pennsylvania State Univ., University Park, PA (United States)
Northwestern University, Evanston, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

The isostructural heteroanionic compounds β-LiAsS_2–xSe_x (x = 0, 0.25, 1, 1.75, 2) show a positive correlation between selenium content and second-harmonic response and greatly outperform the industry standard AgGaSe₂. These materials crystallize in the noncentrosymmetric space group Cc as one-dimensional $$\frac{1}{∞}$$ [AsQ₂]^- (Q = S, Se, S/Se) chains consisting of corner-sharing AsQ3 trigonal pyramids with charge-balancing Li⁺ atoms interspersed between the chains. LiAsS_2–xSe_x melts congruently for 0 ≤ x ≤ 1.75, but when the Se content exceeds x = 1.75, crystallization is complicated by a phase transition. This behavior is attributed to the β- to α-phase transition present in LiAsSe₂, which is observed in the Se-rich compositions. The band gap decreases with increasing Se content, starting at 1.63 eV (LiAsS₂) and reaching 1.06 eV (β-LiAsSe₂). Second-harmonic generation measurements as a function of wavelength on powder samples of β-LiAsS_2–xSe_x show that these materials exhibit significantly higher nonlinearity than AgGaSe₂ (d₃₆ = 33 pm/V), reaching a maximum of 61.2 pm/V for LiAsS₂. In comparison, single-crystal measurements for LiAsSSe yielded a d_eff= 410 pm/V. LiAsSSe, LiAsS_0.25Se_1.75, and β-LiAsSe₂ show phase-matching behavior for incident wavelengths exceeding 3 μm. The laser-induced damage thresholds from two-photon absorption processes are on the same order of magnitude as AgGaSe₂, with S-rich materials slightly outperforming AgGaSe₂ and Se-rich materials slightly underperforming AgGaSe₂.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Air Force Research Laboratory (AFRL); US Air Force Office of Scientific Research (AFOSR); Northwestern University; National Research Foundation of Korea (NRF); State of Illinois; National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; FA9550-18-S-0003; ECCS-2025633; SC0014520; DMR-1720139; 2020R1F1A1069646; 2021R1A2C2013625

OSTI ID:: 1908127

Journal Information:: Journal of the American Chemical Society, Vol. 144, Issue 30; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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CSD 2174425: Experimental Crystal Structure Determination M., Oxley, Benjamin; Bin, Cho, Jeong; K., Iyer, Abishek https://doi.org/10.25505/fiz.icsd.cc2bznrr The current record is supplemented by this dataset	dataset	January 2022
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CSD 2174428: Experimental Crystal Structure Determination M., Oxley, Benjamin; Bin, Cho, Jeong; K., Iyer, Abishek https://doi.org/10.25505/fiz.icsd.cc2bznvv The current record is supplemented by this dataset	dataset	January 2022

Title: Heteroanionic Control of Exemplary Second-Harmonic Generation and Phase Matchability in 1D LiAsS2–xSex

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Title: Heteroanionic Control of Exemplary Second-Harmonic Generation and Phase Matchability in 1D LiAsS_2–xSe_x