Phase stability and thermoelectric properties of the mineral FeS 2: An Ab initio study

Journal of Physical Chemistry C

Volumn 117, Issue 41, 2013, Pages 21120-21131

  Gudelli, Vijay Kumar ^a   Kanchana, V ^a   Appalakondaiah, S ^b   Vaitheeswaran, G ^b   Valsakumar, M C ^b  

^a INDIAN INSTITUTE OF TECHNOLOGY HYDERABAD   (India)

^b UNIVERSITY OF HYDERABAD   (India)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL APPROACH; FIRST-ORDER PHASE TRANSITIONS; FIRST-PRINCIPLES CALCULATION; PHONON DISPERSION CURVES; PLANE WAVE PSEUDOPOTENTIAL; THERMO-ELECTRIC MATERIALS; THERMOELECTRIC PROPERTIES; TOTAL ENERGY CALCULATION;

CALCULATIONS; ELASTIC WAVES; ELECTRONIC STRUCTURE; PHASE STABILITY; PYRITES; SULFIDE MINERALS; THERMOELECTRICITY; WAVE PROPAGATION;

THERMOELECTRIC EQUIPMENT;

EID: 84886022042     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp406928v     Document Type: Article

References (88)

1. 2Si Studied by High-Pressure X-ray Diffraction and Ab Initio Total-Energy Calculations Phys. Rev. B 2008, 77, 094113-1-094113-12
2. Rieder, M.; Crelling, J. C.; Ṡustai, O.; Drábek, M.; Weiss, Z.; Klementová, M. Arsenic in Iron Disulfides in a Brown Coal from the North Bohemian Basin, Czech Republic Int. J. Coal Geol. 2007, 71, 115-121
3. Kjekshus, A.; Rakke, T. Compounds with Marcasite Type Crystal Structure. XI. High Temperature Studies of Chalcogenides Acta Chem. Scand. A 1975, 29, 443-452
4. Donohue, P. C.; Bither, T. A.; Young, H. S. High-pressure Synthesis of Pyrite-Type Nickel Diphosphide and Nickel Diarsenide Inorg. Chem. 1968, 7, 998-1001
5. 2 Synthesized Under High Pressure J. Alloys Compd. 1999, 287, 145-149
6. Takizawa, H.; Yamashita, T.; Uheda, K.; Endo, T. High Pressure Crystal Chemistry of Transition Metal Diantimonides Phys. Status. Solidi B 2001, 223, 35-39
7. 2 Compounds with Pyrite, Marcasite, and Arsenopyrite Structures J. Solid State Chem. 1972, 5, 144-152
8. 2, A Marcasite Type Superconductor Nature 1968, 220, 257-258
9. 2 with Pyrite Structure Appl. Phys. Lett. 2006, 89, 141910-1-141910-3
10. Vaughan, D. J.; Rosso, K. M. Chemical Bonding in Sulfide Minerals Rev. Mineral. Geochem. 2006, 61, 231-264
11. Dódony, I.; Pósfai, M.; Buseck, P. R. Structural Relationship between Pyrite and Marcasite Am. Mineral. 1996, 81, 119-125
12. Richards, R. P.; Clopton, E. L.; Jaszczak, J. A. Pyrite and Marcasite Intergrowths from Northern Illinois Mineral. Rec. 1995, 26, 129-138
13. Murphy, R.; Strongin, D. R. Surface Reactivity of Pyrite and Related Sulfides Surf. Sci. Rep. 2009, 64, 1-45
14. Ennaoui, A.; Fiechter, S.; Pettenkofer, Ch.; Alonso-Vante, N.; Büker, K.; Bronold, M.; Höpfner, Ch.; Tributsch, H. Iron Disulfide for Solar Energy Conversion Sol. Energy Mater. Sol. Cells 1993, 29, 289-370
15. 2 as Determined from Optical and Photoelectrochemical Measurements Solid State Commun. 1990, 74, 913-916
16. Wadia, C.; Alivisatos, A. P.; Kammen, D. M. Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment Environ. Sci. Technol. 2009, 43, 2072-2077
17. 2 Nanocrystals Chem. Mater. 2009, 21, 2568-2570
18. Spagnoli, D.; Refson, K.; Wright, K.; Gale, J. D. Density Functional Theory Study of the Relative Stability of the Iron Disulfide Polymorphs Pyrite and Marcasite Phys. Rev. B 2010, 81, 094106-1-094106-9
19. 2- x) and its Consequences for Band-Structure Models Phys. Rev. B 1991, 43, 11926-11936
20. Bronold, M.; Pettenkofer, C.; Jaegermann, W. Surface Photovoltage Measurements on Pyrite (100) Cleavage Planes: Evidence for Electronic Bulk Defects J. Appl. Phys. 1994, 76, 5800-5808
21. von Oertzen, G. U.; Skinner, W. M.; Nesbitt, H. W. Ab Initio and X-ray Photoemission Spectroscopy Study of the Bulk and Surface Electronic Structure of Pyrite (100) with Implications for Reactivity Phys. Rev. B 2005, 72, 235427-1-235427-10
22. 2 (Pyrite) by Electrodepositing Metals (Co, Cu) Forming Isostructural Disulfides Electrochim. Acta 2002, 47, 2615-2623
23. 2) Films by Metalorganic Chemical Vapour Deposition and their Electrical Characterization J. Cryst. Growth 1999, 198-199, 1205-1210
24. x (M=Fe,Co,Ni) Phys. B 1997, 237-238, 390-391
25. 2) Phys. Lett. A 1980, 80A, 59-61
26. 2 (X=S, Se, Te; P, As, Sb) Phys. Chem. Miner. 1991, 18, 265-268
27. 2 Marcasite J. Phys. Chem. Solids 1991, 52, 537-544
28. 2 Pyrite Mineral. Mag. 2004, 68, 433-441
29. 2 by Coherent Neutron Scattering J. Phys. Chem. Solids 1993, 54, 1557-1565
30. 2) as a Function of Pressure Phys. Chem. Miner. 2003, 30, 615-619
31. Bullett, D. W. Electronic Structure of 3d Pyrite- and Marcasite-type Sulphides J. Phys. C: Solid State Phys. 1982, 15, 6163-6174
32. 2 Philos. Mag. B 1998, 78, 475-480
33. Merkel, S.; Jephcoat, A. P.; Shu, J.; Mao, H.-K.; Gillet, P.; Hemley, R. J. Equation of State, Elasticity, and Shear Strength of Pyrite Under High Pressure Phys. Chem. Miner. 2002, 29, 1-9
34. Sun, R.; Chan, M. K. Y.; Ceder, G. First-Principles Electronic Structure and Relative Stability of Pyrite and Marcasite: Implications for Photovoltaic Performance Phys. Rev. B 2011, 83, 23531-1-23531-12
35. Bither, T. A.; Bouchard, R. J.; Cloud, W. H.; Donohue, P. C.; Siemons, W. J. Transition Metal Pyrite Dichalcogenides. High-Pressure Synthesis and Correlation of Properties Inorg. Chem. 1968, 7, 2208-2220
36. Parker, D.; Singh, D. J. First Principles Investigations of the Thermoelectric Behavior of Tin Sulfide J. Appl. Phys. 2010, 108, 083712-1-083712-3
37. 48 (x = 0, 1, 2, and 3) at Low Temperature Appl. Phys. Lett. 2010, 97, 252106-1-252106-3
38. Baroni, S.; Gironcoli, S. D.; dal Corso, A., 2008, http://www.pwscf.org.
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
40. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
41. Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B 1990, 41, 7892-7895
42. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Iterative Minimization Techniques for Ab Initio Total-energy Calculations: Molecular Dynamics and Conjugate Gradients Rev. Mod. Phys. 1992, 64, 1045-1097
43. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. First Principles Simulation: Ideas, Illustrations and the CASTEP Code J. Phys.: Cond. Matter 2002, 14, 2717-2744
44. Hill, R. The Elastic Behaviour of a Crystalline Aggregate Proc. Phys. Soc., Sect. A 1952, 65, 349-354
45. 2 J. Appl. Phys. 1998, 84, 4891-4904
46. Blaha, P.; Schwarz, K.; Madsen, G. K. H.; Kvasnicka, D.; Luitz, J. WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties. http://www.wien2k.at/, Techn. Universität Wien, Austria.
47. Panchal, V.; Errandonea, D.; Segura, A.; Rodríguez-Hernandez, P.; Muñoz, A. The Electronic Structure of Zircon-Type Orthovanadates: Effects of High-Pressure and Cation Substitution J. Appl. Phys. 2011, 110, 043723
48. Tran, F.; Blaha, P. Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Phys. Rev. Lett. 2009, 102, 226401-1-226401-4
49. Becke, A. D.; Johnson, E. R. A Simple Effective Potential for Exchange J. Chem. Phys. 2006, 124, 221101-1-221101-4
50. Koller, D.; Tran, F.; Blaha, P. Merits and Limits of the Modified Becke-Johnson Exchange Potential Phys. Rev. B 2011, 83, 195134-1-195134-10
51. Koller, D.; Tran, F.; Blaha, P. Improving the Modified Becke-Johnson Exchange Potential Phys. Rev. B 2012, 85, 155109-1-155109-8
52. Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. Electronic Structure of Transparent Oxides with the Tran-Blaha Modified Becke-Johnson Potential J. Phys.: Condens. Matter 2012, 24, 205503-1-205503-19
53. Hong, J. Band Gaps from the Tran-Blaha Modified Becke-Johnson Approach: A Systematic Investigation J. Chem. Phys. 2013, 138, 134115-1-134115-7
54. Madsen, G. K. H.; Singh, D. J. A Code for Calculating Band-Structure Dependent Quantities Comput. Phys. Commun. 2006, 175, 67-71
55. Scheidemantel, T. J.; Ambrosch-Draxl, C.; Thonhauser, T.; Badding, J. V.; Sofo, J. O. Transport Coefficients from First-Principles Calculations Phys. Rev. B 2003, 68, 125210-1-125210-6
56. Jodin, L.; Tobola, J.; Pecheur, P.; Scherrer, H.; Kaprzyk, S. Effect of Substitutions and Defects in Half-Heusler FeVSb Studied by Electron Transport Measurements and KKR-CPA Electronic Structure Calculations Phys. Rev. B 2004, 70, 184207-1-184207-11
57. Chaput, L.; Pécheur, P.; Tobola, J.; Scherrer, H. Transport in Doped Skutterudites: Ab-initio Electronic Structure Calculations Phys. Rev. B 2005, 72, 085126-1-085126-11
58. 2+ m Systems Phys. Rev. B 2006, 74, 125202-1-125202-12
59. Ziman, J. M. Electrons and Phonons: Theory of Transport Phenomena in Solids; Oxford University Press: London, UK, 1960.
60. Nag, B. R. Electron Transport in Compound Semiconductors; Springer-Verlag: Berlin, 1980.
61. Singh, D. J. Thermopower of SnTe from Boltzmann Transport Calculations Func. Mat. Lett. 2010, 3, 223-226
62. Khuong, P. O.; Singh, D. J.; Ping, Wu. Analysis of the Thermoelectric Properties of n-type ZnO Phys. Rev. B 2011, 83, 115110-1-115110-5
63. 2 and Related Chalcopyrite Structure Materials Phys. Rev. B 2012, 85, 125209-1-125209-7
64. Singh, D. J.; Mazin, I. I. Calculated Thermoelectric Properties of La-filled Skutterudites Phys. Rev. B 1997, 56, R1650-R1653
65. Parker, D.; Singh, D. J. High-Temperature Thermoelectric Performance of Heavily Doped PbSe Phys. Rev. B 2010, 82, 035204-1-035204-5
66. 4 Tetrahedral Anions: Electronic Structure and Thermoelectric Properties Phys. Rev. B 2010, 81, 075117-1-075117-8
67. Buerger, M. J. Zeitschrift Fuer Kristallographe, Kristallgeometre, Kristalliphysik, Kristallchemie 1937, 97A, 504 (Pearson handbook of crystallographic data.)
68. 2 J. Phys. Chem. Solids 1985, 46, 113-116
69. 2 Mol. Simul. 1999, 22, 31-37
70. Born, M.; Huang, K. Dynamical Theory of Crystal Lattices; Oxford University Press: Oxford, U.K., 1988.
71. Gonze, X. First-principles Responses of Solids to Atomic Displacements and Homogeneous Electric Fields: Implementation of a Conjugate-gradient Algorithm Phys. Rev. B 1997, 55, 10337-10354
72. th DAE-SSP Symposium, IIT Bombay, December 3-7, 2012.
73. Hulliger, F.; Mooser, E. Semiconductivity in Pyrite, Marcasite and Arsenopyrite Phases J. Phys. Chem. Solids 1965, 26, 429-433
74. Opahle, I.; Koepernik, K.; Eschrig, H. Full-potential Band-structure Calculation of Iron Pyrite Phys. Rev. B 1999, 60, 14035-14041
75. Will, G.; Lauterjung, J.; Schmitz, H.; Hinze, E. High Pressure in Science and Technology (Materials Research Society Symp. Proc. Homan, C; MacCrone, R. K.; Whalley, E., Eds; Elsevier: New York, 1984, Vol 22, p 49.
76. Ahrens, T. J.; Jeanloz, R. Pyrite: Shock Compression, Isentropic Release, and Composition of the Earth's Core J. Geophys. Res. 1987, 29, 10363-10375
77. 2) J. Phys. C: Solid State Phys. 1976, 9, 3363-3369
78. Hu, J.; Zhang, Y.; Law, M.; Wu, R. Increasing the Band Gap of Iron Pyrite by Alloying with Oxygen J. Am. Chem. Soc. 2012, 134, 13216-13219
79. 2: The Crucial Role of Electron-Lattice Interaction Phys. Rev. B 1998, 57, 6350-6359
80. Xu, L.; Morelli, D. T. Natural Mineral Tetrahedrite as a Direct Source of Thermoelectric Materials Phys. Chem. Chem. Phys. 2013, 15, 5762-5766
81. Fleet, M. E. Structural Aspects of the Marcasite-Pyrite Transformation Can. Mineral. 1970, 10, 225-231
82. Grønvold, F.; Westrum, E. F., Jr. Heat Capacities of Iron Disulfides Thermodynamics of Marcasite from 5 to 700 K, Pyrite from 300 to 780 K, and the Transformation of Marcasite to Pyrite J. Chem. Thermodyn. 1976, 8, 1039-1048
83. Murowchick, J. B.; Barnes, H. L. Marcasite Precipitation from Hydrothermal Solutions Geochim. Cosmochim. Acta 1986, 50, 2615-2629
84. Lennie, A. R.; Vaughan, D. J. Kinetics of the Marcasite-Pyrite Transformation: An Infrared Spectroscopic Study Am. Mineral. 1992, 77, 1166-1171
85. Telkes, M. Thermoelectric Power and Electrical Resistivity of Minerals Am. Miner. 1950, 35, 536-555
86. 2 J. Mater. Sci. Lett. 1997, 16, 914-916
87. Venkatasubramanian, R.; Siivola, E.; Colpitts, T.; O'Quinn, B. Thin-Film Thermoelectric Devices with High Room-Temperature Figures of Merit Nature 2001, 413, 597-602
88. Harman, T. C.; Taylor, P. J.; Walsh, M. P.; LaForge, B. E. Quantum Dot Superlattice Thermoelectric Materials and Devices Science 2002, 297, 2229-2232