Perovskites for solar thermoelectric applications: A first principle study of CH3NH3AI3 (A = Pb and Sn)

Chemistry of Materials

Volumn 26, Issue 18, 2014, Pages 5394-5400

  He, Yuping ^a   Galli, Giulia ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; HYBRID MATERIALS; PEROVSKITE; THERMAL ENGINEERING;

AB INITIO CALCULATIONS; CARRIER-PHONON INTERACTION; ELECTRONS AND HOLES; FIRST-PRINCIPLE STUDY; LATTICE THERMAL CONDUCTIVITY; PHOTOVOLTAIC MATERIALS; THERMOELECTRIC APPLICATION; THERMOELECTRIC FIGURE OF MERIT;

CARRIER CONCENTRATION;

EID: 84922267214     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm5026766     Document Type: Article

References (49)

1. Kraemer, D.; Poudel, B.; Feng, H.-P.; Caylor, J. C.; Yu, B.; Yan, X.; Ma, Y.; Wang, X.; Wang, D.; Muto, A.; McEnaney, K.; Chiesa, M.; Ren, Z.; Chen, G. Nat. Mater. 2011, 10, 532-538.
2. Baranowski, L. L.; Snyder, G. J.; Toberer, E. S. Energy Environ. Sci. 2012, 5, 9055-9067.
3. Chen, W.-H.; Wang, C.-C.; Hung, C.-I.; Yang, C.-C.; Juang, R.-C. Energy 2014, 64, 287-297.
4. Karni, J. Nat. Mater. 2011, 10, 481-482.
5. Vining, C. B. Nat. Mater. 2009, 8, 83-85.
6. Majumdar, A. Science (Washington, DC, U.S.) 2004, 303, 777-778.
7. Dresselhaus, M. S.; Chen, G.; Tang, M. Y.; Yang, R. G.; Lee, H.; Wang, D. Z.; Ren, Z. F.; Fleurial, J.-P.; Gogna, P. Adv. Mater. (Weinheim, Ger.) 2007, 19, 1043-1053.
8. Harman, T. C.; Walsh, M. P.; Laforge, B. E.; Turner, G. W. J. Electron. Mater. 2005, 34, L19-L22.
9. Venkatasubramanian, R.; Siivola, E.; Colpitts, T.; O'Quinn, B. Nature (London, U.K.) 2001, 413, 597-602.
10. Hsu, K. F.; Loo, S.; Guo, F.; Chen, W.; Dyck, J. S.; Uher, C.; Hogan, T.; Polychroniadis, E. K.; Kanatzidis, M. G. Science (Washington, DC, U.S.) 2004, 303, 818-821.
11. Poudel, B.; Hao, Q.; Ma, Y.; Lan, Y.; Minnich, A.; Yu, B.; Yan, X.; Wang, D.; Muto, A.; Vashaee, D.; Chen, X.; Liu, J.; Dresselhaus, M. S.; Chen, G.; Ren, Z. Science (Washington, DC, U.S.) 2008, 320, 634-638.
12. Shim, W.; Ham, J.; Lee, K.-i.; Jeung, W. Y.; Johnson, M.; Lee, W. Nano Lett. 2009, 9, 18-22.
13. Kojima, A.; Teshima, K.; Shirai, Y.; Miyasaka, T. J. Am. Chem. Soc. 2009, 131, 6050-6051.
14. Liu, M.; Johnston, M. B.; Snaith, H. J. Nature (London, U.K.) 2013, 501, 395-398.
15. Qin, P.; Tanaka, S.; Ito, S.; Tetreault, N.; Manabe, K.; Nishino, H.; Nazeeruddin, M. K.; Grätzel, M. Nat. Commun. 2014, 5.
16. Hodes, G. Science (Washington, DC, U.S.) 2013, 342, 317-318.
17. Xing, G.; Mathews, N.; Sun, S.; Lim, S. S.; Lam, Y. M.; Grätzel, M.; Mhaisalkar, S.; Sum, T. C. Science (Washington, DC, U.S.) 2013, 342, 344-347.
18. Hao, F.; Stoumpos, C. C.; Cao, R. R. H.; Kanatzidis, M. G. Nat. Photonics 2014, 8, 489-494.
19. Stoumpos, C. C.; Malliakas, C. D.; Kanatzidis, M. G. Inorg. Chem. 2013, 52, 9019-9038.
20. Takahashi, Y.; Hasegawa, H.; Takahashi, Y.; Inabe, T. J. Solid State Chem. 2013, 205, 39-43.
21. Giannozzi, P.; et al. http://www.quantum-espresso.org (accessed March 1, 2014).
22. Umari, P.; Mosconi, E.; De Angelis, F. Sci. Rep. (London, U.K.) 2014, 4, 4467.
23. Wang, H.; Pei, Y.; LaLonde, A. D.; Snyder, G. J. Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 9705-9709.
24. Ravich, Y. I.; Efimova, B. A.; Smirnov, I. A. Semiconducting Lead Chalcogenides; Plenum Press: New York, 1970; pp 85-216.
25. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396-1396.
27. Hamann, D. R.; Schlüter, M.; Chiang, C. Phys. Rev. Lett. 1979, 43, 1494-1497.
28. Rappe, A. M.; Rabe, K. M.; Kaxiras, E.; Joannopoulos, J. D. Phys. Rev. B: Condens. Matter Mater. Phys. 1990, 41, 1227-1230.
29. Pyykko, P. Chem. Rev. (Washington, DC, U.S.) 1988, 88, 563-594.
30. Ahuja, R.; Blomqvist, A.; Larsson, P.; Pyykkö, P.; Zaleski-Ejgierd, P. Phys. Rev. Lett. 2011, 106, 018301.
31. Brivio, F.; Butler, K. T.; Walsh, A.; van Schilfgaarde, M. Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 155204.
32. Ishizaka, K.; et al. Nat. Mater. 2011, 10, 521-526.
33. Amat, A.; Mosconi, E.; Ronca, E.; Quarti, C.; Umari, P.; Nazeeruddin, M. K.; Grätzel, M.; De Angelis, F. Nano Lett. 2014, 14, 3608-3616.
34. Ravich, Y. I.; Efimova, B. A.; Tamarchenko, V. I. Phys. Status Solidi B 1971, 43, 11-33.
35. Brivio, F.; Walker, A. B.; Walsh, A. APL Mater. 2013, 1, 042111.
36. He, Y.; Sui, F.; Kauzlarich, S. M.; Galli, G. Energy Environ. Sci. 2014, 7, 2598-2602.
37. Kim, M.; Im, J.; Freeman, A. J.; Ihm, J.; Jin, H. Proc. Natl. Acad. Sci. U.S.A. 2014, 111, 6900-4.
38. Yamada, Y.; Nakamura, T.; Endo, M.; Wakamiya, A.; Kanemitsu, Y. Appl. Phys. Express 2014, 7, 032302.
39. Chung, I.; Song, J.-H.; Im, J.; Androulakis, J.; Malliakas, C. D.; Li, H.; Freeman, A. J.; Kenney, J. T.; Kanatzidis, M. G. J. Am. Chem. Soc. 2012, 134, 8579-8587.
40. Walsh, A.; Payne, D. J.; Egdell, R. G.; Watson, G. W. Chem. Soc. Rev. 2011, 40, 4455-4463.
41. Jacoboni, C.; Canali, C.; Ottaviani, G.; Quaranta, A. A. Solid-State Electron. 1977, 20, 77-89.
42. Rode, D. L. Semiconductor and Semimetals; Academic Press: New York, 1975; p 1.
43. Wiley, J. D. Semiconductor and Semimetals; Academic Press: New York, 1975; p 91.
44. Feng, J. APL Mater. 2014, 2, 081801.
45. He, Y.; Galli, G. Nano Lett. 2014, 14, 2920-2925.
46. Takahashi, Y.; Obara, R.; Lin, Z.-Z.; Takahashi, Y.; Naito, T.; Inabe, T.; Ishibashi, S.; Terakura, K. Dalton Trans. 2011, 40, 5563-5568.
47. Cahill, D. G.; Melville, A.; Schlom, D. G.; Zurbuchen, M. A. Appl. Phys. Lett. 2010, 96, 121903.
48. Tachibana, M.; Sasame, K.; Kawaji, H.; Atake, T.; Takayama-Muromachi, E. Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80, 094115.
49. He, J.; Girard, S. N.; Zheng, J.-C.; Zhao, L.; Kanatzidis, M. G.; Dravid, V. P. Adv. Mater. (Weinheim, Ger.) 2012, 24, 4440-4444.