User menu

YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure

Bibliographic reference Aydemir, Umut ; Pöhls, Jan-Hendrik ; Zhu, Hong ; Hautier, Geoffroy ; Bajaj, Saurabh ; et. al. YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure. In: Journal of Materials Chemistry A, Vol. 4, no.7, p. 2461-2472 (2016)
Permanent URL
  1. Energy Flow Charts, available at:
  2. Tritt Terry M., Thermoelectric Phenomena, Materials, and Applications, 10.1146/annurev-matsci-062910-100453
  3. D. M. Rowe , Thermoelectrics Handbook : Macro to Nano, CRC; London : Taylor & Francis [distributor], Boca Raton, Fla., 2006
  4. Aydemir U., Candolfi C., Ormeci A., Oztan Y., Baitinger M., Oeschler N., Steglich F., Grin Yu., Low-temperature thermoelectric, galvanomagnetic, and thermodynamic properties of the type-I clathrate Ba8AuxSi46−x, 10.1103/physrevb.84.195137
  5. Aydemir Umut, Akselrud Lev, Carrillo-Cabrera Wilder, Candolfi Christophe, Oeschler Niels, Baitinger Michael, Steglich Frank, Grin Yuri, BaGe5: A New Type of Intermetallic Clathrate, 10.1021/ja104197c
  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. Kauzlarich Susan M., Brown Shawna R., Jeffrey Snyder G., Zintl phases for thermoelectric devices, 10.1039/b702266b
  8. Chanakian Sevan, Aydemir Umut, Zevalkink Alex, Gibbs Zachary M., Fleurial Jean-Pierre, Bux Sabah, Jeffrey Snyder G., High temperature thermoelectric properties of Zn-doped Eu5In2Sb6, 10.1039/c5tc01645b
  9. Snyder G. Jeffrey, Toberer Eric S., Complex thermoelectric materials, 10.1038/nmat2090
  10. 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
  11. Cahill D G, Pohl R O, Lattice Vibrations and Heat Transport in Crystals and Glasses, 10.1146/annurev.pc.39.100188.000521
  12. 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
  13. Gulay L.D., Daszkiewicz M., Shemet V.Ya., Crystal structure of ∼RCu3S3 and ∼RCuTe2 (R=Gd–Lu) compounds, 10.1016/j.jssc.2011.12.004
  14. Marchuk O.V., Daszkiewicz M., Gulay L.D., Olekseyuk I.D., Pietraszko A., Investigation of the R2Te3–M2Te–PbTe (R=Tb, Dy; M=Cu, Ag) systems at 770K, 10.1016/j.jallcom.2007.01.065
  15. 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
  16. 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
  17. Liu Huili, Shi Xun, Xu Fangfang, Zhang Linlin, Zhang Wenqing, Chen Lidong, Li Qiang, Uher Ctirad, Day Tristan, Snyder G. Jeffrey, Copper ion liquid-like thermoelectrics, 10.1038/nmat3273
  18. Ballikaya Sedat, Chi Hang, Salvador James R., Uher Ctirad, Thermoelectric properties of Ag-doped Cu2Se and Cu2Te, 10.1039/c3ta12508d
  19. Vouroutzis N., Manolikas C., Phase transformations and discommensurations in hexagonal cuprous telluride, 10.1002/pssa.2211150206
  20. Brown David R., Day Tristan, Borup Kasper A., Christensen Sebastian, Iversen Bo B., Snyder G. Jeffrey, Phase transition enhanced thermoelectric figure-of-merit in copper chalcogenides, 10.1063/1.4827595
  21. 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
  22. Ikeda Ayako, Kitchaev Daniil A., Haile Sossina M., Phase behavior and superprotonic conductivity in the Cs1−xRbxH2PO4and Cs1−xKxH2PO4systems, 10.1039/c3ta13889e
  23. Akselrud Lev, Grin Yuri, WinCSD: software package for crystallographic calculations (Version 4), 10.1107/s1600576714001058
  24. Mraw S.C, Naas D.F, The measurement of accurate heat capacities by differential scanning calorimetry Comparison of d.s.c. results on pyrite (100 to 800 K) with literature values from precision adiabatic calorimetry, 10.1016/0021-9614(79)90097-1
  25. Archer Donald G., Thermodynamic Properties of Synthetic Sapphire (α‐Al2O3), Standard Reference Material 720 and the Effect of Temperature‐Scale Differences on Thermodynamic Properties, 10.1063/1.555931
  26. 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
  27. 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
  28. 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
  29. Iwanaga Shiho, Toberer Eric S., LaLonde Aaron, Snyder G. Jeffrey, A high temperature apparatus for measurement of the Seebeck coefficient, 10.1063/1.3601358
  30. Borup Kasper A., de Boor Johannes, Wang Heng, Drymiotis Fivos, Gascoin Franck, Shi Xun, Chen Lidong, Fedorov Mikhail I., Müller Eckhard, Iversen Bo B., Snyder G. Jeffrey, Measuring thermoelectric transport properties of materials, 10.1039/c4ee01320d
  31. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  32. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  33. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)], 10.1103/physrevlett.78.1396
  34. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  35. Shemet V.Ya., Gulay L.D., Stępień-Damm J., Pietraszko A., Olekseyuk I.D., Investigation of the Y2Te3–Cu2Te–PbTe system at 870K and crystal structures of the Y7Cu3Te12 and YCu0.264Te2 compounds, 10.1016/j.jallcom.2005.10.023
  36. 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
  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. Vočadlo L., Poirer J.P., Price G.D., Grüneisen parameters and isothermal equations of state, 10.2138/am-2000-2-319
  39. Murnaghan F. D., The Compressibility of Media under Extreme Pressures, 10.1073/pnas.30.9.244
  40. Hautier Geoffroy, Miglio Anna, Waroquiers David, Rignanese Gian-Marco, Gonze Xavier, How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis, 10.1021/cm404079a
  41. 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
  42. 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
  43. Pardo, Bull. Soc. Chim. Fr., 3658 (1967)
  44. Brown David R., Day Tristan, Caillat Thierry, Snyder G. JeffREY, Chemical Stability of (Ag,Cu)2Se: a Historical Overview, 10.1007/s11664-013-2506-2
  45. Gascoin F., Ottensmann S., Stark D., Haïle S. M., Snyder G. J., Zintl Phases as Thermoelectric Materials: Tuned Transport Properties of the Compounds CaxYb1-xZn2Sb2, 10.1002/adfm.200500043
  46. Wang Heng, Pei Yanzhong, LaLonde Aaron D., Jeffery Snyder G., Material Design Considerations Based on Thermoelectric Quality Factor, Thermoelectric Nanomaterials (2013) ISBN:9783642375361 p.3-32, 10.1007/978-3-642-37537-8_1
  47. L. D. Landau , E. M.Lifshits and L. P.Pitaevskiĭ, Statistical physics, Pergamon Press, Oxford, New York, 1980
  48. Khachaturyan A.G., Ordering in substitutional and interstitial solid solutions, 10.1016/0079-6425(78)90003-8
  49. 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
  50. Cahill David G., Watson S. K., Pohl R. O., Lower limit to the thermal conductivity of disordered crystals, 10.1103/physrevb.46.6131
  51. May Andrew F., Toberer Eric S., Saramat Ali, Snyder G. Jeffrey, Characterization and analysis of thermoelectric transport inn-typeBa8Ga16−xGe30+x, 10.1103/physrevb.80.125205
  52. Pöhls Jan-Hendrik, Johnson Michel B., White Mary Anne, Origins of ultralow thermal conductivity in bulk [6,6]-phenyl-C61-butyric acid methyl ester (PCBM), 10.1039/c5cp06575e
  53. G. A. Slack , in Solid State Physics, ed. F. S. Henry Ehrenreich and T. David, Academic Press, 1979, vol. 34, pp. 1–71
  54. Zhang Yongsheng, Skoug Eric, Cain Jeffrey, Ozoliņš Vidvuds, Morelli Donald, Wolverton C., First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors, 10.1103/physrevb.85.054306
  55. Morelli D. T., Jovovic V., Heremans J. P., Intrinsically Minimal Thermal Conductivity in CubicI−V−VI2Semiconductors, 10.1103/physrevlett.101.035901
  56. Fultz Brent, Vibrational thermodynamics of materials, 10.1016/j.pmatsci.2009.05.002