User menu

Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Bibliographic reference Zhu, Hong ; Hautier, Geoffroy ; Aydemir, Umut ; Gibbs, Zachary M. ; Li, Guodong ; et. al. Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening. In: Journal of Materials Chemistry C, Vol. 3, no.40, p. 10554-10565 (2015)
Permanent URL http://hdl.handle.net/2078.1/171511
  1. Mehta Rutvik J., Zhang Yanliang, Zhu Hong, Parker David S., Belley Matthew, Singh David J., Ramprasad Ramamurthy, Borca-Tasciuc Theodorian, Ramanath Ganpati, Seebeck and Figure of Merit Enhancement in Nanostructured Antimony Telluride by Antisite Defect Suppression through Sulfur Doping, 10.1021/nl301639t
  2. Zhao L. D., Wu H. J., Hao S. Q., Wu C. I., Zhou X. Y., Biswas K., He J. Q., Hogan T. P., Uher C., Wolverton C., Dravid V. P., Kanatzidis M. G., All-scale hierarchical thermoelectrics: MgTe in PbTe facilitates valence band convergence and suppresses bipolar thermal transport for high performance, 10.1039/c3ee42187b
  3. 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
  4. Yang Jiong, Li Huanming, Wu Ting, Zhang Wenqing, Chen Lidong, Yang Jihui, Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties, 10.1002/adfm.200701369
  5. Zeier Wolfgang G., Zhu Hong, Gibbs Zachary M., Ceder Gerbrand, Tremel Wolfgang, Snyder G. Jeffrey, Band convergence in the non-cubic chalcopyrite compounds Cu2MGeSe4, 10.1039/c4tc02218a
  6. Hautier Geoffroy, Jain Anubhav, Ong Shyue Ping, From the computer to the laboratory: materials discovery and design using first-principles calculations, 10.1007/s10853-012-6424-0
  7. Curtarolo Stefano, Hart Gus L. W., Nardelli Marco Buongiorno, Mingo Natalio, Sanvito Stefano, Levy Ohad, The high-throughput highway to computational materials design, 10.1038/nmat3568
  8. Vitos Levente, Korzhavyi Pavel A., Johansson Börje, Stainless steel optimization from quantum mechanical calculations, 10.1038/nmat790
  9. Ceder Gerbrand, Opportunities and challenges for first-principles materials design and applications to Li battery materials, 10.1557/mrs2010.681
  10. Lin Li-Chiang, Berger Adam H., Martin Richard L., Kim Jihan, Swisher Joseph A., Jariwala Kuldeep, Rycroft Chris H., Bhown Abhoyjit S., Deem Michael W., Haranczyk Maciej, Smit Berend, In silico screening of carbon-capture materials, 10.1038/nmat3336
  11. Greeley Jeff, Jaramillo Thomas F., Bonde Jacob, Chorkendorff Ib, Nørskov Jens K., Computational high-throughput screening of electrocatalytic materials for hydrogen evolution, 10.1038/nmat1752
  12. Carrete Jesús, Mingo Natalio, Wang Shidong, Curtarolo Stefano, Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study, 10.1002/adfm.201401201
  13. Opahle Ingo, Parma Alessandro, McEniry Eunan J, Drautz Ralf, Madsen Georg K H, High-throughput study of the structural stability and thermoelectric properties of transition metal silicides, 10.1088/1367-2630/15/10/105010
  14. Bjerg Lasse, Madsen Georg K. H., Iversen Bo B., Enhanced Thermoelectric Properties in Zinc Antimonides, 10.1021/cm201271d
  15. Madsen Georg K. H., Automated Search for New Thermoelectric Materials: The Case of LiZnSb, 10.1021/ja062526a
  16. Wang, Phys. Rev. X, 1, 1 (2011)
  17. Zhu Hong, Sun Wenhao, Armiento Rickard, Lazic Predrag, Ceder Gerbrand, Band structure engineering through orbital interaction for enhanced thermoelectric power factor, 10.1063/1.4866861
  18. Hautier Geoffroy, Miglio Anna, Ceder Gerbrand, Rignanese Gian-Marco, Gonze Xavier, Identification and design principles of low hole effective mass p-type transparent conducting oxides, 10.1038/ncomms3292
  19. Hautier Geoffroy, Fischer Chris, Ehrlacher Virginie, Jain Anubhav, Ceder Gerbrand, Data Mined Ionic Substitutions for the Discovery of New Compounds, 10.1021/ic102031h
  20. G. Bergerhoff and I. D.Brown, Crystallographic Databases, International Union of Crystallography, Chester, 1987
  21. Belsky Alec, Hellenbrandt Mariette, Karen Vicky Lynn, Luksch Peter, New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design, 10.1107/s0108768102006948
  22. Zhang Jiawei, Liu Ruiheng, Cheng Nian, Zhang Yubo, Yang Jihui, Uher Ctirad, Shi Xun, Chen Lidong, Zhang Wenqing, High-Performance Pseudocubic Thermoelectric Materials from Non-cubic Chalcopyrite Compounds, 10.1002/adma.201400058
  23. Delmas C., Fouassier C., Hagenmuller P., Structural classification and properties of the layered oxides, 10.1016/0378-4363(80)90214-4
  24. Liu Ruiheng, Xi Lili, Liu Huili, Shi Xun, Zhang Wenqing, Chen Lidong, Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure, 10.1039/c2cc30318c
  25. Lin Hua, Chen Hong, Shen Jin-Ni, Chen Ling, Wu Li-Ming, Chemical Modification and Energetically Favorable Atomic Disorder of a Layered Thermoelectric Material TmCuTe2Leading to High Performance, 10.1002/chem.201404453
  26. Pardo, C. R. Acad. Sci. C, 276, 599 (1973)
  27. Gulay L.D., Olekseyuk I.D., Pietraszko A., Crystal structure of the RAgTe2 (R=Y, Tb, Dy, Ho and Er) compounds, 10.1016/j.jallcom.2005.12.084
  28. Gulay L.D., Stępień-Damm J., Daszkiewicz M., Pietraszko A., Crystal structure of the TmAgTe2 compound, 10.1016/j.jallcom.2006.05.041
  29. B. Eisenmann and H.Schafer, Landolt–Bornstein: Group III condensed matter: numerical data and functional relationships in science and technology, Springer-Verlag, 1986, vol. 14b1: sulf
  30. Spitzer D.P., Lattice thermal conductivity of semiconductors: A chemical bond approach, 10.1016/0022-3697(70)90284-2
  31. Cahill David G., Watson S. K., Pohl R. O., Lower limit to the thermal conductivity of disordered crystals, 10.1103/physrevb.46.6131
  32. Tsai Chin-Ho, Liou Juhn G., Eclogite-facies relics and inferred ultrahigh-pressure metamorphism in the North Dabie Complex, central-eastern China, 10.2138/am-2000-0101
  33. Murnaghan F. D., The Compressibility of Media under Extreme Pressures, 10.1073/pnas.30.9.244
  34. Toberer Eric S., Zevalkink Alex, Snyder G. Jeffrey, Phonon engineering through crystal chemistry, 10.1039/c1jm11754h
  35. Slack, Solid State Phys., 34, 1 (1979)
  36. Pei Yanzhong, Heinz Nicholas A., Snyder G. Jeffrey, Alloying to increase the band gap for improving thermoelectric properties of Ag2Te, 10.1039/c1jm13888j
  37. Du Baoli, Li Han, Xu Jingjing, Tang Xinfeng, Uher Ctirad, Enhanced Figure-of-Merit in Se-Doped p-Type AgSbTe2Thermoelectric Compound, 10.1021/cm101503y
  38. Plirdpring Theerayuth, Kurosaki Ken, Kosuga Atsuko, Day Tristan, Firdosy Samad, Ravi Vilupanur, Snyder G. Jeffrey, Harnwunggmoung Adul, Sugahara Tohru, Ohishi Yuji, Muta Hiroaki, Yamanaka Shinsuke, Chalcopyrite CuGaTe2: A High-Efficiency Bulk Thermoelectric Material, 10.1002/adma.201200732
  39. Liu, Nat. Mater., 11, 422425 (2012)
  40. Qiu Pengfei, Zhang Tiansong, Qiu Yuting, Shi Xun, Chen Lidong, Sulfide bornite thermoelectric material: a natural mineral with ultralow thermal conductivity, 10.1039/c4ee02428a
  41. Oudah Mohamed, Kleinke Katja M., Kleinke Holger, Thermoelectric Properties of the Quaternary Chalcogenides BaCu5.9STe6and BaCu5.9SeTe6, 10.1021/ic502055z
  42. Pei Yanzhong, Wang Heng, Snyder G. J., Band Engineering of Thermoelectric Materials, 10.1002/adma.201202919
  43. Goldsmid H. J., Improving the Power Factor and the Role of Impurity Bands, 10.1007/s11664-012-2295-z
  44. 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
  45. Pei Yanzhong, Shi Xiaoya, LaLonde Aaron, Wang Heng, Chen Lidong, Snyder G. Jeffrey, Convergence of electronic bands for high performance bulk thermoelectrics, 10.1038/nature09996
  46. Ping Ong Shyue, Wang Lei, Kang Byoungwoo, Ceder Gerbrand, Li−Fe−P−O2Phase Diagram from First Principles Calculations, 10.1021/cm702327g
  47. Ong Shyue Ping, Jain Anubhav, Hautier Geoffroy, Kang Byoungwoo, Ceder Gerbrand, Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations, 10.1016/j.elecom.2010.01.010
  48. Bera Chandan, Jacob Stephane, Opahle Ingo, Gunda N. S. Harsha, Chmielowski Radoslaw, Dennler Gilles, Madsen Georg K. H., Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material, 10.1039/c4cp02871f
  49. Yang Lusann, Ceder Gerbrand, Data-mined similarity function between material compositions, 10.1103/physrevb.88.224107
  50. Slater J. C., Atomic Radii in Crystals, 10.1063/1.1725697
  51. Tan Gangjian, Zhao Li-Dong, Shi Fengyuan, Doak Jeff W., Lo Shih-Han, Sun Hui, Wolverton Chris, Dravid Vinayak P., Uher Ctirad, Kanatzidis Mercouri G., High Thermoelectric Performance of p-Type SnTe via a Synergistic Band Engineering and Nanostructuring Approach, 10.1021/ja500860m
  52. Wang Heng, Gibbs Zachary M., Takagiwa Yoshiki, Snyder G. Jeffrey, Tuning bands of PbSe for better thermoelectric efficiency, 10.1039/c3ee43438a
  53. Day Tristan, Drymiotis Fivos, Zhang Tiansong, Rhodes Daniel, Shi Xun, Chen Lidong, Snyder G. Jeffrey, Evaluating the potential for high thermoelectric efficiency of silver selenide, 10.1039/c3tc31810a
  54. Kennedy Catherine A., Stancescu Maria, Marriott Robert A., White Mary Anne, Recommendations for accurate heat capacity measurements using a Quantum Design physical property measurement system, 10.1016/j.cryogenics.2006.10.001
  55. Novikova, Phys. Solid State, 5, 1397 (1964)
  56. Gibbs Zachary M., Kim Hyoungchul, Wang Heng, White Robert L., Drymiotis Fivos, Kaviany Massoud, Jeffrey Snyder G., Temperature dependent band gap in PbX (X = S, Se, Te), 10.1063/1.4858195
  57. Ferhat Marhoun, Nagao Jiro, Thermoelectric and transport properties of β-Ag2Se compounds, 10.1063/1.373741
  58. Gascoin Franck, Maignan Antoine, Order–Disorder Transition in AgCrSe2: a New Route to Efficient Thermoelectrics, 10.1021/cm200581k
  59. He Ying, Day Tristan, Zhang Tiansong, Liu Huili, Shi Xun, Chen Lidong, Snyder G. Jeffrey, High Thermoelectric Performance in Non-Toxic Earth-Abundant Copper Sulfide, 10.1002/adma.201400515
  60. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  61. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  62. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)], 10.1103/physrevlett.78.1396
  63. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  64. Meredig B., Thompson A., Hansen H. A., Wolverton C., van de Walle A., Method for locating low-energy solutions withinDFT+U, 10.1103/physrevb.82.195128
  65. Zhou Fei, Ozoliņš V., Obtaining correct orbital ground states inf-electron systems using a nonspherical self-interaction-correctedLDA+Umethod, 10.1103/physrevb.80.125127
  66. Allen Jeremy P., Watson Graeme W., Occupation matrix control of d- and f-electron localisations using DFT + U, 10.1039/c4cp01083c
  67. Rogers E, Dorenbos P, van der Kolk E, Systematics in the optical and electronic properties of the binary lanthanide halide, chalcogenide and pnictide compounds: an overview, 10.1088/1367-2630/13/9/093038
  68. Madsen Georg K.H., Singh David J., BoltzTraP. A code for calculating band-structure dependent quantities, 10.1016/j.cpc.2006.03.007
  69. 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
  70. 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
  71. Cahill David G., Braun Paul V., Chen Gang, Clarke David R., Fan Shanhui, Goodson Kenneth E., Keblinski Pawel, King William P., Mahan Gerald D., Majumdar Arun, Maris Humphrey J., Phillpot Simon R., Pop Eric, Shi Li, Nanoscale thermal transport. II. 2003–2012, 10.1063/1.4832615
  72. Lee, Nat. Commun., 5, 3525 (2014)
  73. Hill R, The Elastic Behaviour of a Crystalline Aggregate, 10.1088/0370-1298/65/5/307
  74. de Jong Maarten, Chen Wei, Angsten Thomas, Jain Anubhav, Notestine Randy, Gamst Anthony, Sluiter Marcel, Krishna Ande Chaitanya, van der Zwaag Sybrand, Plata Jose J, Toher Cormac, Curtarolo Stefano, Ceder Gerbrand, Persson Kristin A., Asta Mark, Charting the complete elastic properties of inorganic crystalline compounds, 10.1038/sdata.2015.9
  75. Zhang S., Northrup John, Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion, 10.1103/physrevlett.67.2339
  76. Freysoldt Christoph, Neugebauer Jörg, Van de Walle Chris G., FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations, 10.1103/physrevlett.102.016402
  77. Dorado, J. Phys.: Condens. Matter, 25, 333201 (2013)
  78. LaLonde Aaron D., Ikeda Teruyuki, Snyder G. Jeffrey, Rapid consolidation of powdered materials by induction hot pressing, 10.1063/1.3534080
  79. Akselrud Lev, Grin Yuri, WinCSD: software package for crystallographic calculations (Version 4), 10.1107/s1600576714001058
  80. Borup Kasper A., Toberer Eric S., Zoltan Leslie D., Nakatsukasa George, Errico Michael, Fleurial Jean-Pierre, Iversen Bo B., Snyder G. Jeffrey, Measurement of the electrical resistivity and Hall coefficient at high temperatures, 10.1063/1.4770124
  81. Iwanaga Shiho, Toberer Eric S., LaLonde Aaron, Snyder G. Jeffrey, A high temperature apparatus for measurement of the Seebeck coefficient, 10.1063/1.3601358
  82. Gibbs Zachary M, LaLonde Aaron, Snyder G Jeffrey, Optical band gap and the Burstein–Moss effect in iodine doped PbTe using diffuse reflectance infrared Fourier transform spectroscopy, 10.1088/1367-2630/15/7/075020
  83. Biswas Kanishka, He Jiaqing, Blum Ivan D., Wu Chun-I, Hogan Timothy P., Seidman David N., Dravid Vinayak P., Kanatzidis Mercouri G., High-performance bulk thermoelectrics with all-scale hierarchical architectures, 10.1038/nature11439
  84. Wang Heng, Pei Yanzhong, LaLonde Aaron D., Snyder G. Jeffrey, Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe, 10.1002/adma.201004200
  85. Morelli D. T., Caillat T., Fleurial J.-P., Borshchevsky A., Vandersande J., Chen B., Uher C., Low-temperature transport properties ofp-typeCoSb3, 10.1103/physrevb.51.9622
  86. Toprak M. S., Stiewe C., Platzek D., Williams S., Bertini L., Müller E., Gatti C., Zhang Y., Rowe M., Muhammed M., The Impact of Nanostructuring on the Thermal Conductivity of Thermoelectric CoSb3, 10.1002/adfm.200400109
  87. Slack Glen A., Hussain Moayyed A., The maximum possible conversion efficiency of silicon‐germanium thermoelectric generators, 10.1063/1.349385
  88. Wang X. W., Lee H., Lan Y. C., Zhu G. H., Joshi G., Wang D. Z., Yang J., Muto A. J., Tang M. Y., Klatsky J., Song S., Dresselhaus M. S., Chen G., Ren Z. F., Enhanced thermoelectric figure of merit in nanostructured n-type silicon germanium bulk alloy, 10.1063/1.3027060
  89. Xia, J. Phys.: Condens. Matter, 13, 77 (2001)
  90. Borca-Tasciuc, D. Achimov, W. L. Li T., THERMAL CONDUCTIVITY OF InAs/ AlSb SUPERLATTICES, 10.1080/108939501753222896
  91. Ure Roland W., Chapter 2 Thermoelectric Effects in III-V Compounds, Semiconductors and Semimetals (1972) ISBN:9780127521084 p.67-102, 10.1016/s0080-8784(08)62343-1
  92. Adachi Sadao, Lattice thermal conductivity of group-IV and III–V semiconductor alloys, 10.1063/1.2779259
  93. Mehdizadeh Dehkordi Arash, Bhattacharya Sriparna, Darroudi Taghi, Graff Jennifer W., Schwingenschlögl Udo, Alshareef Husam N., Tritt Terry M., Large Thermoelectric Power Factor in Pr-Doped SrTiO3−δCeramics via Grain-Boundary-Induced Mobility Enhancement, 10.1021/cm4040853
  94. Koumoto Kunihito, Wang Yifeng, Zhang Ruizhi, Kosuga Atsuko, Funahashi Ryoji, Oxide Thermoelectric Materials: A Nanostructuring Approach, 10.1146/annurev-matsci-070909-104521