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RESEARCH PAPER · Journal of Materials Chemistry A · 2016

Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations

Sandip Bhattacharya, Radosław Chmielowski, Gilles Dennler, Georg K. H. Madsen

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Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculationsOriginalA novel p-type half-Heusler from high-throughput transport and defect calculations85Anisotropic electrical and lattice transport properties of ordered quaternary phases Cr2TiAlC2 and Mo2TiAlC2: A first principles study37Sodium antimony sulfide (NaSbS2): Turning an unexpected impurity into a promising, environmentally friendly novel solar absorber material49Enhancing the thermoelectric performance of Cu 3 SnS 4 -based solid solutions through coordination of the Seebeck coefficient and carrier concentration48Structural properties of the thermoelectric material CuCrS 2 and of deintercalated Cu x CrS 2 on different length scales: X-ray diffraction, pair distribution function and transmission electron microscopy studies23The influence of lattice dynamics on the electronic spectrum of CoSb 3 skutterudite4Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS252High Thermoelectric Performance in Electron-Doped AgBi3S5 with Ultralow Thermal Conductivity209Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite31High-Performance Low-Cost n-Type Se-Doped Mg 3 Sb 2 -Based Zintl Compounds for Thermoelectric Application205An ab initio electronic transport database for inorganic materials233Thickness-controlled electronic structure and thermoelectric performance of ultrathin SnS2 nanosheets48Ni and Se co-doping increases the power factor and thermoelectric performance of CoSbS30Eco-Friendly NaSbS2 Quantum Dot-Sensitized Solar Cells29The role of electronic and crystal structure in the effect of volumetric band convergence0Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts95An experimental and theoretical study into NaSbS 2 as an emerging solar absorber42Origin of Ultralow Thermal Conductivity in n-Type Cubic Bulk AgBiS 2 : Soft Ag Vibrations and Local Structural Distortion Induced by the Bi 6s 2 Lone Pair122Construction of ZnxCd1−xS/Bi2S3 composite nanospheres with photothermal effect for enhanced photocatalytic activities66Low-Temperature Thermopower in CoSbS19Determination of structural disorder in Heusler-type phases17Role of excess tellurium on the electrical and thermal properties in Te-doped paracostibite14Quantum-mechanical oxidation states of metal ions in the solid-state binary sulfides8Wide Band Gap Chalcogenide Semiconductors.420Machine Learning Regression Guided Thermoelectric Materials Discovery – A Review43A Series of Pentanary Salt-Inclusion Chalcogenoborates Containing a B12Q12 (Q = S, Se) Cluster Exhibiting a Kleinman-Forbidden Frequency-Doubling Effect25First principles investigation of elastic and thermodynamic properties of CoSbS thermoelectric material12Materials informatics platform with three dimensional structures, workflow and thermoelectric applications57Challenges for Thermoelectric Power Generation: From a Material Perspective64Unusual thermoelectric properties mediated by solute segregation in tellurium alloyed CoSbS6High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications56New Materials and Devices for Thermoelectric Power Generation6Using Machine Learning Techniques to Discover Novel Thermoelectric Materials4Structural polymorphism, electronic, and optical properties of NaSbS2: A computational approach toward eco-friendly and emerging semiconductor7Massive reduction in lattice thermal conductivity and strongly enhanced thermoelectric properties in Ge- and Se-doped CoSbS10Machine Learning-Assisted Dielectric Screening of Bismuth/Antimony-Based Compounds for Promising Optoelectronic Semiconductors5Significant enhancement of thermoelectric performance in CoSbS by aliovalent nickel doping0Promising photovoltaic performance in ternary chalcogenides ASbS2 (A=Na, K): Atomistic insights from ab initio calculations2Effect of anion mixing on structural and thermoelectric properties of CoSb(S,Se)0

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  1. A novel p-type half-Heusler from high-throughput transport and defect calculations

    Journal of Materials Chemistry C · 2016-01-01

    Sandip Bhattacharya, Georg K. H. Madsen

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  2. Anisotropic electrical and lattice transport properties of ordered quaternary phases Cr2TiAlC2 and Mo2TiAlC2: A first principles study

    Physics Letters A · 2016-09-19

    Yingfan Li, Yingchun Ding, Bing Xiao, Yonghong Cheng

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  3. Sodium antimony sulfide (NaSbS2): Turning an unexpected impurity into a promising, environmentally friendly novel solar absorber material

    APL Materials · 2016-11-01

    Siti Utari Rahayu, Chia‐Ling Chou, Nipapon Suriyawong, Belete Asefa Aragaw, Jen‐Bin Shi, Ming‐Way Lee

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  4. Enhancing the thermoelectric performance of Cu 3 SnS 4 -based solid solutions through coordination of the Seebeck coefficient and carrier concentration

    Journal of Materials Chemistry A · 2017-01-01

    Yuanbo Yang, Pengzhan Ying, Jinzhi Wang, Xianglian Liu, Zhengliang Du, Yimin Chao, Jiaolin Cui

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  5. Structural properties of the thermoelectric material CuCrS 2 and of deintercalated Cu x CrS 2 on different length scales: X-ray diffraction, pair distribution function and transmission electron microscopy studies

    Journal of Materials Chemistry C · 2017-01-01

    Anna‐Lena Hansen, Torben Dankwort, Hendrik Groß, Martin Etter, Jan D. König, Viola Düppel, Lorenz Kienle, Wolfgang Bensch

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  6. The influence of lattice dynamics on the electronic spectrum of CoSb 3 skutterudite

    Journal of Materials Chemistry C · 2017-01-01

    Pavel Yu. Korotaev, Alexey V. Yanilkin

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  7. Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS2

    Physical Review Applied · 2017-02-13

    Jifeng Sun, David J. Singh

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  8. High Thermoelectric Performance in Electron-Doped AgBi3S5 with Ultralow Thermal Conductivity

    Journal of the American Chemical Society · 2017-04-18

    Gangjian Tan, Shiqiang Hao, Jing Wei Zhao, Chris M. Wolverton, Mercouri G. Kanatzidis

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  9. Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite

    Scientific Reports · 2017-04-20

    Radosław Chmielowski, Sandip Bhattacharya, Stéphane Jacob, Daniel Péré, A. Jacob, Kenzo Moriya, Bruno Delatouche, Pascal Roussel, Georg K. H. Madsen, Gilles Dennler

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  10. High-Performance Low-Cost n-Type Se-Doped Mg 3 Sb 2 -Based Zintl Compounds for Thermoelectric Application

    Chemistry of Materials · 2017-06-04

    Jiawei Zhang, Lirong Song, Aref Hasen Mamakhel, Mads R. V. Jørgensen, Bo B. Iversen

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  11. An ab initio electronic transport database for inorganic materials

    Scientific Data · 2017-07-04

    Francesco Ricci, Wei Chen, Umut Aydemir, Gerald Jeffrey Snyder, Gian‐Marco Rignanese, Anubhav Jain, Geoffroy Hautier

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  12. Thickness-controlled electronic structure and thermoelectric performance of ultrathin SnS2 nanosheets

    Scientific Reports · 2017-08-15

    Jun Li, Jinni Shen, Zuju Ma, Kechen Wu

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  13. Ni and Se co-doping increases the power factor and thermoelectric performance of CoSbS

    Journal of Materials Chemistry A · 2018-01-01

    Yonghui You, Xianli Su, Shiqiang Hao, Wei Liu, Yonggao Yan, Tingting Zhang, Min Zhang, Chris M. Wolverton, Mercouri G. Kanatzidis, Xinfeng Tang

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  14. Eco-Friendly NaSbS2 Quantum Dot-Sensitized Solar Cells

    IEEE Journal of Photovoltaics · 2018-05-05

    Wei-Chi Sun, Siti Utari Rahayu, Ming‐Way Lee

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  15. The role of electronic and crystal structure in the effect of volumetric band convergence

    Computational Materials Science · 2018-06-27

    Vladislav Pelenitsyn, Pavel Yu. Korotaev

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  16. Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts

    Journal of the American Chemical Society · 2018-12-05

    Xin Hai He, David Joseph Singh, Patsorn Boon‐on, Ming‐Way Lee, Lijun Zhang

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  17. An experimental and theoretical study into NaSbS 2 as an emerging solar absorber

    Journal of Materials Chemistry C · 2019-01-01

    W. W. Winnie Leung, Christopher N. Savory, Robert G. Palgrave, David O. Scanlon

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  18. Origin of Ultralow Thermal Conductivity in n-Type Cubic Bulk AgBiS 2 : Soft Ag Vibrations and Local Structural Distortion Induced by the Bi 6s 2 Lone Pair

    Chemistry of Materials · 2019-03-01

    Ekashmi Rathore, Rinkle Juneja, Sean P. Culver, Nicolò Minafra, Abhishek Kumar Singh, Wolfgang G. Zeier, Kanishka Biswas

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  19. Construction of ZnxCd1−xS/Bi2S3 composite nanospheres with photothermal effect for enhanced photocatalytic activities

    Journal of Colloid and Interface Science · 2019-03-25

    Chenyang Zhang, Wanni Wang, Mengli Zhao, Jun Zhang, Zhengbao Zha, Sheng Cheng, Haiwu Zheng, Haisheng Qian

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  20. Low-Temperature Thermopower in CoSbS

    Physical Review Letters · 2019-08-16

    Qianheng Du, Milinda Abeykoon, Yu Liu, Gabriel Kotliar, C. Petrović

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  21. Determination of structural disorder in Heusler-type phases

    Computational Materials Science · 2019-10-15

    В.В. Ромака, Gerda Rogl, A. Grytsiv, Peter Franz Rogl

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  22. Role of excess tellurium on the electrical and thermal properties in Te-doped paracostibite

    Journal of Materials Chemistry C · 2019-12-19

    Gabin Guélou, Fainan Failamani, Philipp Sauerschnig, Jace Waybright, Keiko Suzuta, Takao Mori

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  23. Quantum-mechanical oxidation states of metal ions in the solid-state binary sulfides

    Acta Materialia · 2020-01-22

    Bingyun Ao

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  24. Wide Band Gap Chalcogenide Semiconductors.

    eScholarship (California Digital Library) · 2020-05-01

    Rachel Woods‐Robinson, Yanbing Han, Hanyu Zhang, Tursun Ablekim, Imran Khan, Kristin Aslaug Persson, Andriy Zakutayev

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  25. Machine Learning Regression Guided Thermoelectric Materials Discovery – A Review

    ES Materials & Manufacturing · 2021-01-01

    Guangshuai Han, Yixuan Sun, Yining Feng, Guang Lin, Na Lu

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  26. A Series of Pentanary Salt-Inclusion Chalcogenoborates Containing a B12Q12 (Q = S, Se) Cluster Exhibiting a Kleinman-Forbidden Frequency-Doubling Effect

    Inorganic Chemistry · 2021-02-09

    Shanshan Han, Wen‐Dong Yao, Su‐Xin Yu, Yueling Sun, Anhua Gong, Sheng‐Ping Guo

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  27. First principles investigation of elastic and thermodynamic properties of CoSbS thermoelectric material

    Journal of Solid State Chemistry · 2021-07-19

    Junzhu Yang, Dingfeng Yang, Yaoqiong Wang, Xuejun Quan, Yuanyuan Li

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  28. Materials informatics platform with three dimensional structures, workflow and thermoelectric applications

    Scientific Data · 2021-09-07

    Mingjia Yao, Yuxiang Wang, Xin Li, Ye Sheng, Haiyang Huo, Lili Xi, Jiong Yang, Wenqing Zhang

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  29. Challenges for Thermoelectric Power Generation: From a Material Perspective

    Materials Lab · 2022-01-01

    Zihang Liu

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  30. Unusual thermoelectric properties mediated by solute segregation in tellurium alloyed CoSbS

    Journal of Materials Chemistry A · 2022-01-01

    Weihong Gao, Yuxi Yang, Mingqi Deng, Bin Xiang Sun, Yudong Fu, Xiang Wei, Yixuan Li, Zihang Liu, Jiehe Sui

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  31. High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

    npj Computational Materials · 2023-05-04

    Danny Broberg, Kyle Bystrom, Shivani Srivastava, Diana Dahliah, Benjamin A. D. Williamson, Leigh Weston, David O. Scanlon, Gian‐Marco Rignanese, Shyam Dwaraknath, Joel Basile Varley, Kristin Aslaug Persson, Mark Asta, Geoffroy Hautier

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  32. New Materials and Devices for Thermoelectric Power Generation

    IntechOpen eBooks · 2023-10-25

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  33. Using Machine Learning Techniques to Discover Novel Thermoelectric Materials

    IntechOpen eBooks · 2023-10-31

    Ebrar Yıldırım, Övgü Ceyda Yelgel

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  34. Structural polymorphism, electronic, and optical properties of NaSbS2: A computational approach toward eco-friendly and emerging semiconductor

    Results in Physics · 2023-11-19

    M. N. H. Liton, A.K.M. Farid Ul Islam, M.S.I. Sarker, M. Mozibur Rahman, M.K.R. Khan

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  35. Massive reduction in lattice thermal conductivity and strongly enhanced thermoelectric properties in Ge- and Se-doped CoSbS

    Journal of Materials Chemistry A · 2024-01-01

    H. Sajida Kousar, Divya Srivastava, Antti J. Karttunen, Maarit J. Karppinen, Girish C. Tewari

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  36. Machine Learning-Assisted Dielectric Screening of Bismuth/Antimony-Based Compounds for Promising Optoelectronic Semiconductors

    The Journal of Physical Chemistry C · 2025-02-27

    Guoliang Luo, Xiaoyu Yang, Yansong Zhou, Kun Zhou, Junjie Feng, Jiahao Xie, Xin Sheng He, Lijun Zhang

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  37. Significant enhancement of thermoelectric performance in CoSbS by aliovalent nickel doping

    Journal of Materials Science Materials in Electronics · 2025-06-01

    Yanhan Zhang, Liang Dong, Xiaolei Nie, Wanting Zhu, Jian Yu, Ping Wei, Wenyu Zhao

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  38. Promising photovoltaic performance in ternary chalcogenides ASbS2 (A=Na, K): Atomistic insights from ab initio calculations

    Applied Physics Letters · 2025-10-23

    Un-Gi Jong, Il-Chol Ri, Chol‐Jun Yu

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  39. Effect of anion mixing on structural and thermoelectric properties of CoSb(S,Se)

    Journal of Solid State Chemistry · 2026-05-08

    Girish C. Tewari, Gaelle Riou, H. Sajida Kousar, Francis Malar Auxilia, Yogesh Singh, Oleksandr Dobrozhan, Pierric Lemoine, Emmanuel Guilmeau, Maarit J. Karppinen

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