Hybrid Data‐Driven Discovery of High‐Performance Silver Selenide‐Based Thermoelectric Composites

Shang, Wenjie; Zeng, Minxiang; Tanvir, A. N. M.; Wang, Ke; Saeidi‐Javash, Mortaza; Dowling, Alexander; Luo, Tengfei; Zhang, Yanliang

doi:10.1002/adma.202212230

Title: Hybrid Data‐Driven Discovery of High‐Performance Silver Selenide‐Based Thermoelectric Composites (in EN)

Journal Article · 26 July 2023 · Advanced Materials

DOI: https://doi.org/10.1002/adma.202212230 · OSTI ID:2575753

Shang, Wenjie ^[1]; Zeng, Minxiang ^[2]; Tanvir, A. N. M. ^[1]; Wang, Ke ^[1]; Saeidi‐Javash, Mortaza ^[3]; Dowling, Alexander ^[1];

^[1]; Zhang, Yanliang ^[1]

University of Notre Dame, IN (United States)
Texas Tech University, Lubbock, TX (United States)
California State University (CalState), Long Beach, CA (United States)

Optimizing material compositions often enhances thermoelectric performances. However, the large selection of possible base elements and dopants results in a vast composition design space that is too large to systematically search using solely domain knowledge. To address this challenge, a hybrid data-driven strategy that integrates Bayesian optimization (BO) and Gaussian process regression (GPR) is proposed to optimize the composition of five elements (Ag, Se, S, Cu, and Te) in AgSe-based thermoelectric materials. Data is collected from the literature to provide prior knowledge for the initial GPR model, which is updated by actively collected experimental data during the iteration between BO and experiments. Within seven iterations, the optimized AgSe-based materials prepared using a simple high-throughput ink mixing and blade coating method deliver a high power factor of 2100 µW m⁻¹ K⁻², which is a 75% improvement from the baseline composite (nominal composition of Ag₂Se₁). In conclusion, the success of this study provides opportunities to generalize the demonstrated active machine learning technique to accelerate the development and optimization of a wide range of material systems with reduced experimental trials.

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Research Organization:: University of Notre Dame, IN (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)

Grant/Contract Number:: EE0009103

OSTI ID:: 2575753

Journal Information:: Advanced Materials, Journal Name: Advanced Materials Journal Issue: 47 Vol. 35; ISSN 1521-4095; ISSN 0935-9648

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: EN

References (67)

3D Conformal Printing and Photonic Sintering of High‐Performance Flexible Thermoelectric Films Using 2D Nanoplates Saeidi‐Javash, Mortaza; Kuang, Wenzheng; Dun, Chaochao Advanced Functional Materials, Vol. 29, Issue 35 https://doi.org/10.1002/adfm.201901930	journal	July 2019
Flexible Thermoelectric Devices of Ultrahigh Power Factor by Scalable Printing and Interface Engineering Varghese, Tony; Dun, Chaochao; Kempf, Nicholas Advanced Functional Materials, Vol. 30, Issue 5 https://doi.org/10.1002/adfm.201905796	journal	November 2019
Enhanced Thermoelectric Performance and Service Stability of Cu ₂ Se Via Tailoring Chemical Compositions at Multiple Atomic Positions Mao, Tao; Qiu, Pengfei; Du, Xiaolong Advanced Functional Materials, Vol. 30, Issue 6 https://doi.org/10.1002/adfm.201908315	journal	November 2019
Exceptionally High Power Factor Ag ₂ Se/Se/Polypyrrole Composite Films for Flexible Thermoelectric Generators Li, Yating; Lou, Qing; Yang, Jianmin Advanced Functional Materials, Vol. 32, Issue 7 https://doi.org/10.1002/adfm.202106902	journal	November 2021
Thermodynamic Routes to Ultralow Thermal Conductivity and High Thermoelectric Performance Wei, Pai‐Chun; Liao, Chien‐Neng; Wu, Hsin‐Jay Advanced Materials, Vol. 32, Issue 12 https://doi.org/10.1002/adma.201906457	journal	March 2020
Colloidal Nanosurfactants for 3D Conformal Printing of 2D van der Waals Materials Zeng, Minxiang; Kuang, Wenzheng; Khan, Irfan Advanced Materials, Vol. 32, Issue 39 https://doi.org/10.1002/adma.202003081	journal	August 2020
Recent Advances in Catalyst Structure and Composition Engineering Strategies for Regulating CO₂ Electrochemical Reduction Zhu, Shangqian; Delmo, Ernest Pahuyo; Li, Tiehuai Advanced Materials, Vol. 33, Issue 50 https://doi.org/10.1002/adma.202005484	journal	April 2021
Recent Advances and Prospects of Atomic Substitution on Layered Positive Materials for Lithium‐Ion Battery Oh, Pilgun; Yun, Jeongsik; Park, Seohyeon Advanced Energy Materials, Vol. 11, Issue 15 https://doi.org/10.1002/aenm.202003197	journal	December 2020
Applications of nanocomposite hydrogels for biomedical engineering and environmental protection Sharma, Gaurav; Thakur, Bharti; Naushad, Mu. Environmental Chemistry Letters, Vol. 16, Issue 1 https://doi.org/10.1007/s10311-017-0671-x	journal	November 2017
Preparation and thermoelectric properties of β-Ag2Se Simon, R.; Bourke, R. C.; Lougher, E. H. Advanced Energy Conversion, Vol. 3, Issue 2 https://doi.org/10.1016/0365-1789(63)90064-X	journal	April 1963
Composition optimization of PtRuM/C (M = Fe and Mo) catalysts for methanol electro-oxidation via combinatorial method Lee, Ki Rak; Jeon, Min Ku; Woo, Seong Ihl Applied Catalysis B: Environmental, Vol. 91, Issue 1-2 https://doi.org/10.1016/j.apcatb.2009.06.011	journal	September 2009
Bayesian optimization for chemical products and functional materials Wang, Ke; Dowling, Alexander W. Current Opinion in Chemical Engineering, Vol. 36 https://doi.org/10.1016/j.coche.2021.100728	journal	June 2022
Lattice constant prediction of orthorhombic ABO3 perovskites using support vector machines Javed, Syed Gibran; Khan, Asifullah; Majid, Abdul Computational Materials Science, Vol. 39, Issue 3 https://doi.org/10.1016/j.commatsci.2006.08.015	journal	May 2007
Recent advances in biomedical engineering of nano-hydroxyapatite including dentistry, cancer treatment and bone repair Du, Mingzu; Chen, Jingdi; Liu, Kaihua Composites Part B: Engineering, Vol. 215 https://doi.org/10.1016/j.compositesb.2021.108790	journal	June 2021
Machine learning prediction of mechanical properties of concrete: Critical review Ben Chaabene, Wassim; Flah, Majdi; Nehdi, Moncef L. Construction and Building Materials, Vol. 260 https://doi.org/10.1016/j.conbuildmat.2020.119889	journal	November 2020
A Bayesian machine learning approach for inverse prediction of high-performance concrete ingredients with targeted performance Ke, Xinyuan; Duan, Yu Construction and Building Materials, Vol. 270 https://doi.org/10.1016/j.conbuildmat.2020.121424	journal	February 2021
Statistical inference and adaptive design for materials discovery Lookman, Turab; Balachandran, Prasanna V.; Xue, Dezhen Current Opinion in Solid State and Materials Science, Vol. 21, Issue 3 https://doi.org/10.1016/j.cossms.2016.10.002	journal	June 2017
When physics-informed data analytics outperforms black-box machine learning: A case study in thickness control for additive manufacturing Wang, Ke; Zeng, Minxiang; Wang, Jialu Digital Chemical Engineering, Vol. 6 https://doi.org/10.1016/j.dche.2022.100076	journal	March 2023
Thermoelectric Flexible Silver Selenide Films: Compositional and Length Optimization Gao, Jie; Miao, Lei; Lai, Huajun iScience, Vol. 23, Issue 1 https://doi.org/10.1016/j.isci.2019.100753	journal	January 2020
Ultra-low lattice thermal conductivity and enhanced thermoelectric performance in Ag2−xSe1/3S1/3Te1/3 via anion permutation and cation modulation Yu, Ke; Wu, Yi; He, Hailong Journal of Alloys and Compounds, Vol. 885 https://doi.org/10.1016/j.jallcom.2021.161378	journal	December 2021
Amphiphilicity-adaptable graphene quantum dots to stabilize pH-responsive pickering emulsions at a very low concentration Ma, Rong; Zeng, Minxiang; Huang, Dali Journal of Colloid and Interface Science, Vol. 601 https://doi.org/10.1016/j.jcis.2021.05.104	journal	November 2021
Materials discovery and design using machine learning Liu, Yue; Zhao, Tianlu; Ju, Wangwei Journal of Materiomics, Vol. 3, Issue 3 https://doi.org/10.1016/j.jmat.2017.08.002	journal	September 2017
Optimization of thermoelectric power factor of (013)-oriented Ag2Se films via thermal annealing Jindal, Silky; Singh, Sukhdeep; Saini, G. S. S. Materials Research Bulletin, Vol. 145 https://doi.org/10.1016/j.materresbull.2021.111525	journal	January 2022
The effect of FeCl3 on the optical constants and optical band gap of MBZMA-co-MMA polymer thin films Yakuphanoglu, F.; Barım, G.; Erol, I. Physica B: Condensed Matter, Vol. 391, Issue 1 https://doi.org/10.1016/j.physb.2006.09.009	journal	March 2007
Improving the stability of high expansion foam used for LNG vapor risk mitigation using exfoliated zirconium phosphate nanoplates Krishnan, Pratik; Al-Rabbat, Anas; Zhang, Bin Process Safety and Environmental Protection, Vol. 123 https://doi.org/10.1016/j.psep.2018.12.030	journal	March 2019
Optimization and gas sensing mechanism of n-SnO2-p-Co3O4 composite nanofibers Kim, Jae-Hun; Lee, Jae-Hyoung; Mirzaei, Ali Sensors and Actuators B: Chemical, Vol. 248 https://doi.org/10.1016/j.snb.2017.04.029	journal	September 2017
Extremely Low Lattice Thermal Conductivity and Point Defect Scattering of Phonons in Ag-doped (SnSe) _{1– x} (SnS) _x Compounds Lin, Chan-Chieh; Lydia, R.; Yun, Jae Hyun Chemistry of Materials, Vol. 29, Issue 12 https://doi.org/10.1021/acs.chemmater.7b01612	journal	May 2017
Understanding Degradation Mechanisms and Improving Stability of Perovskite Photovoltaics Boyd, Caleb C.; Cheacharoen, Rongrong; Leijtens, Tomas Chemical Reviews, Vol. 119, Issue 5 https://doi.org/10.1021/acs.chemrev.8b00336	journal	November 2018
All-Printed MXene–Graphene Nanosheet-Based Bimodal Sensors for Simultaneous Strain and Temperature Sensing Saeidi-Javash, Mortaza; Du, Yipu; Zeng, Minxiang ACS Applied Electronic Materials, Vol. 3, Issue 5 https://doi.org/10.1021/acsaelm.1c00218	journal	May 2021
High-Performance Ag–Se-Based n-Type Printed Thermoelectric Materials for High Power Density Folded Generators Mallick, Md Mofasser; Rösch, Andres Georg; Franke, Leonard ACS Applied Materials & Interfaces, Vol. 12, Issue 17 https://doi.org/10.1021/acsami.0c01676	journal	April 2020
Zwitterionic Graphene Quantum Dots to Stabilize Pickering Emulsions for Controlled-Release Applications Ma, Rong; Zeng, Minxiang; Huang, Dali ACS Applied Materials & Interfaces, Vol. 14, Issue 5 https://doi.org/10.1021/acsami.1c23226	journal	January 2022
Thermosensitive ZrP-PNIPAM Pickering Emulsifier and the Controlled-Release Behavior Wang, Xuezhen; Zeng, Minxiang; Yu, Yi-Hsien ACS Applied Materials & Interfaces, Vol. 9, Issue 8 https://doi.org/10.1021/acsami.6b16690	journal	February 2017
Fully Inkjet-Printed, Mechanically Flexible MoS ₂ Nanosheet Photodetectors Seo, Jung-Woo Ted; Zhu, Jian; Sangwan, Vinod K. ACS Applied Materials & Interfaces, Vol. 11, Issue 6 https://doi.org/10.1021/acsami.8b19817	journal	January 2019
Compositional Tailoring for Realizing High Thermoelectric Performance in Hafnium-Free n-Type ZrNiSn Half-Heusler Alloys Chauhan, Nagendra S.; Bathula, Sivaiah; Gahtori, Bhasker ACS Applied Materials & Interfaces, Vol. 11, Issue 51 https://doi.org/10.1021/acsami.9b12599	journal	August 2019
Ultrahigh Performance of n-Type Ag₂Se Films for Flexible Thermoelectric Power Generators Jiang, Cong; Ding, Yufei; Cai, Kefeng ACS Applied Materials & Interfaces, Vol. 12, Issue 8 https://doi.org/10.1021/acsami.9b21069	journal	February 2020
Growth of Colloidal Nanoplate Liquid Crystals Using Temperature Gradients Shinde, Abhijeet; Huang, Dali; Saldivar, Mariela ACS Nano, Vol. 13, Issue 11 https://doi.org/10.1021/acsnano.9b01573	journal	October 2019
Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPb_mSbTe₂₊_m. The Myth of Solid Solutions Quarez, Eric; Hsu, Kuei-Fang; Pcionek, Robert Journal of the American Chemical Society, Vol. 127, Issue 25, p. 9177-9190 https://doi.org/10.1021/ja051653o	journal	June 2005
Universal fragment descriptors for predicting properties of inorganic crystals Isayev, Olexandr; Oses, Corey; Toher, Cormac Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15679	journal	June 2017
A new class of doped nanobulk high-figure-of-merit thermoelectrics by scalable bottom-up assembly Mehta, Rutvik J.; Zhang, Yanliang; Karthik, Chinnathambi Nature Materials, Vol. 11, Issue 3 https://doi.org/10.1038/nmat3213	journal	January 2012
High performance n-type Ag2Se film on nylon membrane for flexible thermoelectric power generator Ding, Yufei; Qiu, Yang; Cai, Kefeng Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08835-5	journal	February 2019
Composition change-driven texturing and doping in solution-processed SnSe thermoelectric thin films Heo, Seung Hwae; Jo, Seungki; Kim, Hyo Seok Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08883-x	journal	February 2019
Exploiting the role of nanoparticle shape in enhancing hydrogel adhesive and mechanical properties Arno, Maria C.; Inam, Maria; Weems, Andrew C. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15206-y	journal	March 2020
Bayesian optimization with experimental failure for high-throughput materials growth Wakabayashi, Yuki K.; Otsuka, Takuma; Krockenberger, Yoshiharu npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00859-8	journal	August 2022
Defect compensation in formamidinium–caesium perovskites for highly efficient solar mini-modules with improved photostability Deng, Yehao; Xu, Shuang; Chen, Shangshang Nature Energy, Vol. 6, Issue 6 https://doi.org/10.1038/s41560-021-00831-8	journal	May 2021
High-performance thermoelectrics and challenges for practical devices Yan, Qingyu; Kanatzidis, Mercouri G. Nature Materials https://doi.org/10.1038/s41563-021-01109-w	journal	October 2021
Array programming with NumPy Harris, Charles R.; Millman, K. Jarrod; van der Walt, Stéfan J. Nature, Vol. 585, Issue 7825 https://doi.org/10.1038/s41586-020-2649-2	journal	September 2020
High-throughput printing of combinatorial materials from aerosols Zeng, Minxiang; Du, Yipu; Jiang, Qiang Nature, Vol. 617, Issue 7960 https://doi.org/10.1038/s41586-023-05898-9	journal	May 2023
Natural Halloysites-Based Janus Platelet Surfactants for the Formation of Pickering Emulsion and Enhanced Oil Recovery Zhang, Lecheng; Lei, Qun; Luo, Jianhui Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-018-36352-w	journal	January 2019
Rational catalyst and electrolyte design for CO2 electroreduction towards multicarbon products Gao, Dunfeng; Arán-Ais, Rosa M.; Jeon, Hyo Sang Nature Catalysis, Vol. 2, Issue 3 https://doi.org/10.1038/s41929-019-0235-5	journal	March 2019
High-performance and flexible thermoelectric films by screen printing solution-processed nanoplate crystals Varghese, Tony; Hollar, Courtney; Richardson, Joseph Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep33135	journal	September 2016
Composite biopolymers for bone regeneration enhancement in bony defects Jahan, K.; Tabrizian, M. Biomaterials Science, Vol. 4, Issue 1 https://doi.org/10.1039/C5BM00163C	journal	January 2016
High efficiency, fully inkjet printed organic solar cells with freedom of design Eggenhuisen, T. M.; Galagan, Y.; Biezemans, A. F. K. V. Journal of Materials Chemistry A, Vol. 3, Issue 14 https://doi.org/10.1039/C5TA00540J	journal	January 2015
Ultrahigh power factor and flexible silver selenide-based composite film for thermoelectric devices Lu, Yao; Qiu, Yang; Cai, Kefeng Energy & Environmental Science, Vol. 13, Issue 4 https://doi.org/10.1039/C9EE01609K	journal	January 2020
Critical role of nanoinclusions in silver selenide nanocomposites as a promising room temperature thermoelectric material Lim, Khak Ho; Wong, Ka Wai; Liu, Yu Journal of Materials Chemistry C, Vol. 7, Issue 9 https://doi.org/10.1039/C9TC00163H	journal	January 2019
Engineered two-dimensional nanomaterials: an emerging paradigm for water purification and monitoring Zeng, Minxiang; Chen, Mingfeng; Huang, Dali Materials Horizons, Vol. 8, Issue 3 https://doi.org/10.1039/D0MH01358G	journal	January 2021
Structural stability enables high thermoelectric performance in room temperature Ag ₂ Se Jood, Priyanka; Chetty, Raju; Ohta, Michihiro Journal of Materials Chemistry A, Vol. 8, Issue 26 https://doi.org/10.1039/D0TA02614J	journal	January 2020
Defect engineering in thermoelectric materials: what have we learned? Zheng, Yun; Slade, Tyler J.; Hu, Lei Chemical Society Reviews, Vol. 50, Issue 16 https://doi.org/10.1039/D1CS00347J	journal	January 2021
Printing thermoelectric inks toward next-generation energy and thermal devices Zeng, Minxiang; Zavanelli, Duncan; Chen, Jiahao Chemical Society Reviews, Vol. 51, Issue 2 https://doi.org/10.1039/D1CS00490E	journal	January 2022
Scalable nanomanufacturing of chalcogenide inks: a case study on thermoelectric V–VI nanoplates Zeng, Minxiang; Xie, Hongyao; Saeidi-Javash, Mortaza Journal of Materials Chemistry A, Vol. 9, Issue 39 https://doi.org/10.1039/D1TA05858D	journal	January 2021
Machine learning-assisted ultrafast flash sintering of high-performance and flexible silver–selenide thermoelectric devices Saeidi-Javash, Mortaza; Wang, Ke; Zeng, Minxiang Energy & Environmental Science, Vol. 15, Issue 12 https://doi.org/10.1039/D2EE01844F	journal	January 2022
Large-scale roll-to-roll photonic sintering of flexo printed silver nanoparticle electrodes Hösel, Markus; Krebs, Frederik C. Journal of Materials Chemistry, Vol. 22, Issue 31 https://doi.org/10.1039/c2jm32977h	journal	January 2012
Exhaustive and informatics-aided search for fast Li-ion conductor with NASICON-type structure using material simulation and Bayesian optimization Nakano, Koki; Noda, Yusuke; Tanibata, Naoto APL Materials, Vol. 8, Issue 4 https://doi.org/10.1063/5.0007414	journal	April 2020
Machine learning approaches for the prediction of materials properties Chibani, Siwar; Coudert, François-Xavier APL Materials, Vol. 8, Issue 8 https://doi.org/10.1063/5.0018384	journal	August 2020
Structured illumination with thermal imaging (SI-TI): A dynamically reconfigurable metrology for parallelized thermal transport characterization Zheng, Qiye; Chalise, Divya; Jia, Mingxin Applied Physics Reviews, Vol. 9, Issue 2 https://doi.org/10.1063/5.0079842	journal	May 2022
Rainbows in a vial: controlled assembly of 2D colloids in two perpendicular external fields Chen, Mingfeng; Shinde, Abhijeet; Wang, Ling 2D Materials, Vol. 6, Issue 2 https://doi.org/10.1088/2053-1583/ab0581	journal	March 2019
Machine Learning in Materials Discovery: Confirmed Predictions and Their Underlying Approaches Saal, James E.; Oliynyk, Anton O.; Meredig, Bryce Annual Review of Materials Research, Vol. 50, Issue 1 https://doi.org/10.1146/annurev-matsci-090319-010954	journal	July 2020
Thermoelectric and Crystallographic Properties of Ag[sub 2]Se Conn, J. B.; Taylor, R. C. Journal of The Electrochemical Society, Vol. 107, Issue 12 https://doi.org/10.1149/1.2427584	journal	January 1960

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