User menu

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

  • Open access
  • PDF
  • 2.89 M
  1. Tritt Terry M., Subramanian M. A., Thermoelectric Materials, Phenomena, and Applications: A Bird's Eye View, 10.1557/mrs2006.44
  2. Gould C.A., Shammas N.Y.A., Grainger S., Taylor I., Thermoelectric cooling of microelectronic circuits and waste heat electrical power generation in a desktop personal computer, 10.1016/j.mseb.2010.09.010
  3. Gonçalves Antonio P., Godart Claude, New promising bulk thermoelectrics: intermetallics, pnictides and chalcogenides, 10.1140/epjb/e2014-40989-3
  4. Snyder G. Jeffrey, Toberer Eric S., Complex thermoelectric materials, 10.1038/nmat2090
  5. Candolfi C., Aydemir U., Ormeci A., Carrillo-Cabrera W., Burkhardt U., Baitinger M., Oeschler N., Steglich F., Grin Yu., Transport properties of the clathrate BaGe5, 10.1063/1.3625233
  6. Shi Xun, Yang Jiong, Salvador James R., Chi Miaofang, Cho Jung Y., Wang Hsin, Bai Shengqiang, Yang Jihui, Zhang Wenqing, Chen Lidong, Multiple-Filled Skutterudites: High Thermoelectric Figure of Merit through Separately Optimizing Electrical and Thermal Transports, 10.1021/ja111199y
  7. Aydemir Umut, Zevalkink Alex, Ormeci Alim, Bux Sabah, Snyder G. Jeffrey, Enhanced thermoelectric properties of the Zintl phase BaGa2Sb2via doping with Na or K, 10.1039/c5ta07612a
  8. Kauzlarich Susan M., Brown Shawna R., Jeffrey Snyder G., Zintl phases for thermoelectric devices, 10.1039/b702266b
  9. Aydemir Umut, Pöhls Jan-Hendrik, Zhu Hong, Hautier Geoffroy, Bajaj Saurabh, Gibbs Zachary M., Chen Wei, Li Guodong, Ohno Saneyuki, Broberg Danny, Kang Stephen Dongmin, Asta Mark, Ceder Gerbrand, White Mary Anne, Persson Kristin, Jain Anubhav, Snyder G. Jeffrey, YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure, 10.1039/c5ta10330d
  10. Zhu Hong, Hautier Geoffroy, Aydemir Umut, Gibbs Zachary M., Li Guodong, Bajaj Saurabh, Pöhls Jan-Hendrik, Broberg Danny, Chen Wei, Jain Anubhav, White Mary Anne, Asta Mark, Snyder G. Jeffrey, Persson Kristin, Ceder Gerbrand, Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening, 10.1039/c5tc01440a
  11. Kang Stephen Dongmin, Danilkin Sergey A, Aydemir Umut, Avdeev Maxim, Studer Andrew, Snyder G Jeffrey, Apparent critical phenomena in the superionic phase transition of Cu2-xSe, 10.1088/1367-2630/18/1/013024
  12. Skoug Eric J., Cain Jeffrey D., Morelli Donald T., High thermoelectric figure of merit in the Cu3SbSe4-Cu3SbS4 solid solution, 10.1063/1.3605246
  13. Wei Tian-Ran, Wang Heng, Gibbs Zachary M., Wu Chao-Feng, Snyder G. Jeffrey, Li Jing-Feng, Thermoelectric properties of Sn-doped p-type Cu3SbSe4: a compound with large effective mass and small band gap, 10.1039/c4ta01957a
  14. Li Lin, Liu Yuan, Dai Jiyan, Hong Aijun, Zeng Min, Yan Zhibo, Xu Jun, Zhang Dong, Shan Dan, Liu Shilei, Ren Zhifeng, Liu Jun-Ming, High thermoelectric performance of superionic argyrodite compound Ag8SnSe6, 10.1039/c6tc00810k
  15. Qiu Pengfei, Zhang Tiansong, Qiu Yuting, Shi Xun, Chen Lidong, Sulfide bornite thermoelectric material: a natural mineral with ultralow thermal conductivity, 10.1039/c4ee02428a
  16. Lu Xu, Morelli Donald T., Natural mineral tetrahedrite as a direct source of thermoelectric materials, 10.1039/c3cp50920f
  17. Suekuni Koichiro, Kim Fiseong S., Nishiate Hirotaka, Ohta Michihiro, Tanaka Hiromi I., Takabatake Toshiro, High-performance thermoelectric minerals: Colusites Cu26V2M6S32 (M = Ge, Sn), 10.1063/1.4896998
  18. Lu Xu, Morelli Donald T., Xia Yi, Zhou Fei, Ozolins Vidvuds, Chi Hang, Zhou Xiaoyuan, Uher Ctirad, High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites, 10.1002/aenm.201200650
  19. Weldert Kai S., Zeier Wolfgang G., Day Tristan W., Panthöfer Martin, Snyder G. Jeffrey, Tremel Wolfgang, Thermoelectric Transport in Cu7PSe6 with High Copper Ionic Mobility, 10.1021/ja5056092
  20. Edenharter A., Nowacki W., Takéuchi Y., Verfeinerung der Kristallstruktur von Bournonit [(SbS3)2|Cu2IVPbVIIPbVIII] und von Seligmannit [(AsS3)2|Cu2IVPbVIIPbVIII]*, 10.1524/zkri.1970.131.1-6.397
  21. Bairamova S. T., Bagieva M. R., Agapashaeva S. M., Aliev O. M., Synthesis and properties of structural analogs of the mineral bournonite, 10.1134/s0020168511040054
  22. Wei Kaya, Martin Joshua, Salvador James R., Nolas George S., Synthesis and Characterization of Bournonite PbCuSbS3Nanocrystals, 10.1021/acs.cgd.5b00418
  23. Dong Yongkwan, Khabibullin Artem R., Wei Kaya, Salvador James R., Nolas George S., Woods Lilia M., Bournonite PbCuSbS3 : Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity, 10.1002/cphc.201500476
  24. Zeier Wolfgang G., Zevalkink Alex, Gibbs Zachary M., Hautier Geoffroy, Kanatzidis Mercouri G., Snyder G. Jeffrey, Thinking Like a Chemist: Intuition in Thermoelectric Materials, 10.1002/anie.201508381
  25. Luo Huixia, Krizan Jason W., Muechler Lukas, Haldolaarachchige Neel, Klimczuk Tomasz, Xie Weiwei, Fuccillo Michael K., Felser Claudia, Cava Robert J., A large family of filled skutterudites stabilized by electron count, 10.1038/ncomms7489
  26. Zhang Jiawei, Song Lirong, Madsen Georg K. H., Fischer Karl F. F., Zhang Wenqing, Shi Xun, Iversen Bo B., Designing high-performance layered thermoelectric materials through orbital engineering, 10.1038/ncomms10892
  27. Sparks Taylor D., Gaultois Michael W., Oliynyk Anton, Brgoch Jakoah, Meredig Bryce, Data mining our way to the next generation of thermoelectrics, 10.1016/j.scriptamat.2015.04.026
  28. Yan Jun, Gorai Prashun, Ortiz Brenden, Miller Sam, Barnett Scott A., Mason Thomas, Stevanović Vladan, Toberer Eric S., Material descriptors for predicting thermoelectric performance, 10.1039/c4ee03157a
  29. Chen Wei, Pöhls Jan-Hendrik, Hautier Geoffroy, Broberg Danny, Bajaj Saurabh, Aydemir Umut, Gibbs Zachary M., Zhu Hong, Asta Mark, Snyder G. Jeffrey, Meredig Bryce, White Mary Anne, Persson Kristin, Jain Anubhav, Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment, 10.1039/c5tc04339e
  30. Oliynyk Anton O., Antono Erin, Sparks Taylor D., Ghadbeigi Leila, Gaultois Michael W., Meredig Bryce, Mar Arthur, High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds, 10.1021/acs.chemmater.6b02724
  31. Madsen Georg K. H., Automated Search for New Thermoelectric Materials: The Case of LiZnSb, 10.1021/ja062526a
  32. Wang, Phys. Rev. X, 1, 21012 (2011)
  33. Carrete, Phys. Rev. X, 4, 011019 (2014)
  34. Gorai Prashun, Parilla Philip, Toberer Eric S., Stevanović Vladan, Computational Exploration of the Binary A1B1Chemical Space for Thermoelectric Performance, 10.1021/acs.chemmater.5b01179
  35. Gorai Prashun, Gao Duanfeng, Ortiz Brenden, Miller Sam, Barnett Scott A., Mason Thomas, Lv Qin, Stevanović Vladan, Toberer Eric S., TE Design Lab: A virtual laboratory for thermoelectric material design, 10.1016/j.commatsci.2015.11.006
  36. Garrity Kevin F., First-principles search forn-type oxide, nitride, and sulfide thermoelectrics, 10.1103/physrevb.94.045122
  37. Madsen Georg K.H., Singh David J., BoltzTraP. A code for calculating band-structure dependent quantities, 10.1016/j.cpc.2006.03.007
  38. Faghaninia Alireza, Ager Joel W., Lo Cynthia S., Ab initioelectronic transport model with explicit solution to the linearized Boltzmann transport equation, 10.1103/physrevb.91.235123
  39. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  40. Kresse G., Furthmüller J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, 10.1016/0927-0256(96)00008-0
  41. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  42. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  43. Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method, 10.1103/physrevb.59.1758
  44. Jain Anubhav, Ong Shyue Ping, Chen Wei, Medasani Bharat, Qu Xiaohui, Kocher Michael, Brafman Miriam, Petretto Guido, Rignanese Gian-Marco, Hautier Geoffroy, Gunter Daniel, Persson Kristin A., FireWorks: a dynamic workflow system designed for high-throughput applications : FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications, 10.1002/cpe.3505
  45. Ong Shyue Ping, Richards William Davidson, Jain Anubhav, Hautier Geoffroy, Kocher Michael, Cholia Shreyas, Gunter Dan, Chevrier Vincent L., Persson Kristin A., Ceder Gerbrand, Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, 10.1016/j.commatsci.2012.10.028
  46. Jain Anubhav, Ong Shyue Ping, Hautier Geoffroy, Chen Wei, Richards William Davidson, Dacek Stephen, Cholia Shreyas, Gunter Dan, Skinner David, Ceder Gerbrand, Persson Kristin A., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, 10.1063/1.4812323
  47. Hautier Geoffroy, Ong Shyue Ping, Jain Anubhav, Moore Charles J., Ceder Gerbrand, Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability, 10.1103/physrevb.85.155208
  48. Sun W., Dacek S. T., Ong S. P., Hautier G., Jain A., Richards W. D., Gamst A. C., Persson K. A., Ceder G., The thermodynamic scale of inorganic crystalline metastability, 10.1126/sciadv.1600225
  49. Perdew John P., Levy Mel, Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities, 10.1103/physrevlett.51.1884
  50. Sham L. J., Schlüter M., Density-Functional Theory of the Energy Gap, 10.1103/physrevlett.51.1888
  51. Ramu Ashok T., Cassels Laura E., Hackman Nathan H., Lu Hong, Zide Joshua M. O., Bowers John E., Thermoelectric transport in the coupled valence-band model, 10.1063/1.3537826
  52. Kim B. W., Majerfeld A., Two‐band analysis of hole mobility and Hall factor for heavily carbon‐dopedp‐type GaAs, 10.1063/1.361084
  53. Skoug Eric J., Morelli Donald T., Role of Lone-Pair Electrons in Producing Minimum Thermal Conductivity in Nitrogen-Group Chalcogenide Compounds, 10.1103/physrevlett.107.235901
  54. Togo Atsushi, Tanaka Isao, First principles phonon calculations in materials science, 10.1016/j.scriptamat.2015.07.021
  55. Petousis Ioannis, Chen Wei, Hautier Geoffroy, Graf Tanja, Schladt Thomas D., Persson Kristin A., Prinz Fritz B., Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index, 10.1103/physrevb.93.115151
  56. Le Bahers Tangui, Rérat Michel, Sautet Philippe, Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT, 10.1021/jp409724c
  57. Lyddane R. H., Sachs R. G., Teller E., On the Polar Vibrations of Alkali Halides, 10.1103/physrev.59.673
  58. D. L. Rode , Low-Field Electron Transport, Elsevier, 1975, vol. 10
  59. Freysoldt Christoph, Grabowski Blazej, Hickel Tilmann, Neugebauer Jörg, Kresse Georg, Janotti Anderson, Van de Walle Chris G., First-principles calculations for point defects in solids, 10.1103/revmodphys.86.253
  60. Freysoldt Christoph, Neugebauer Jörg, Van de Walle Chris G., FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations, 10.1103/physrevlett.102.016402
  61. Kumagai Yu, Oba Fumiyasu, Electrostatics-based finite-size corrections for first-principles point defect calculations, 10.1103/physrevb.89.195205
  62. Kheifets O. L., Kobelev L. Ya., Melnikova N. V., Nugaeva L. L., Electrical properties of solid electrolytes with the general formula ABCD 3 (A = Ag, Cu; B = Pb, Sn; C = As, Sb; and D = S, Se), 10.1134/s106378420701015x
  63. Kheifets Olga, Melnikova Nina, Saypulaeva Luisa, Alibekov Abdulabek, Mollaev Ahmedbek, Babushkin Alexey, Tikhomirova Galina, Electric properties of AgPbAsSe3at pressures up to 45 GPa, 10.1080/08957950902816877
  64. Kharbish Sherif, Giester Gerald, Beran Anton, Contribution to the crystal structures of tennantite and bournonite, 10.1127/0077-7757/2010/0168
  65. Zunger Alex, Practical doping principles, 10.1063/1.1584074
  66. Janotti Anderson, Van de Walle Chris G., LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2, 10.1002/pssb.201046384
  67. Walsh Aron, Payne David J., Egdell Russell G., Watson Graeme W., Stereochemistry of post-transition metal oxides: revision of the classical lone pair model, 10.1039/c1cs15098g
  68. Jain Anubhav, Hautier Geoffroy, Ong Shyue Ping, Persson Kristin, New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships, 10.1557/jmr.2016.80
  69. Zevalkink Alex, Toberer Eric S., Zeier Wolfgang G., Flage-Larsen Espen, Snyder G. Jeffrey, Ca3AlSb3: an inexpensive, non-toxic thermoelectric material for waste heat recovery, 10.1039/c0ee00517g
  70. Chen Shiyou, Yang Ji-Hui, Gong X. G., Walsh Aron, Wei Su-Huai, Intrinsic point defects and complexes in the quaternary kesterite semiconductorCu2ZnSnS4, 10.1103/physrevb.81.245204
  71. Woods-Robinson Rachel, Cooper Jason K., Xu Xiaojie, Schelhas Laura T., Pool Vanessa L., Faghaninia Alireza, Lo Cynthia S., Toney Michael F., Sharp Ian D., Ager Joel W., P-Type Transparent Cu-Alloyed ZnS Deposited at Room Temperature, 10.1002/aelm.201500396
  72. Tamaki Hiromasa, Sato Hiroki K., Kanno Tsutomu, Isotropic Conduction Network and Defect Chemistry in Mg3+δSb2-Based Layered Zintl Compounds with High Thermoelectric Performance, 10.1002/adma.201603955
  73. Heyd Jochen, Scuseria Gustavo E., Ernzerhof Matthias, Hybrid functionals based on a screened Coulomb potential, 10.1063/1.1564060
Bibliographic reference Faghaninia, Alireza ; Yu, Guodong ; Aydemir, Umut ; Wood, Max ; Chen, Wei ; et. al. A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions. In: Physical Chemistry Chemical Physics, Vol. 19, no.9, p. 6743-6756 (2017)
Permanent URL