Design of I2-II-IV-VI4 semiconductors through element substitution: The thermodynamic stability limit and chemical trend

Chemistry of Materials

Volumn 26, Issue 11, 2014, Pages 3411-3417

  Wang, Congcong ^a   Chen, Shiyou ^a,b   Yang, Ji Hui ^a   Lang, Li ^a   Xiang, Hong Jun ^a   Gong, Xin Gao ^a   Walsh, Aron ^c   Wei, Su Huai ^d  

^a FUDAN UNIVERSITY   (China)

^b EAST CHINA NORMAL UNIVERSITY   (China)

^c University of Bath   (United Kingdom)

^d NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BARIUM; CALCULATIONS; DESIGN; FUNCTIONAL MATERIALS; GERMANIUM; MAGNESIUM; MERCURY (METAL); PHASE SEPARATION; STRONTIUM; TITANIUM;

ELEMENT SUBSTITUTION; FIRST-PRINCIPLES CALCULATION; FUTURE DESIGNS; NONTETRAHEDRAL STRUCTURES; NOVEL FUNCTIONAL MATERIALS; QUATERNARY COMPOUND; QUATERNARY SEMICONDUCTORS; TERNARY COMPOUNDS;

ZIRCONIUM;

EID: 84902148350     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm500598x     Document Type: Article

References (52)

1. Wang, W.; Winkler, M. T.; Gunawan, O.; Gokmen, T.; Todorov, T. K.; Zhu, Y.; Mitzi, D. B. Adv. Energy Mater. 2013, 10.1002/aenm.201301465
2. Zhou, H.; Hsu, W.-C.; Duan, H.-S.; Bob, B.; Yang, W.; Song, T.-B.; Hsu, C.-J.; Yang, Y. Energy Environ. Sci. 2013, 6, 2822
3. Graetzel, M.; Janssen, R. A. J.; Mitzi, D. B.; Sargent, E. H. Nature 2012, 488, 304
4. Ford, G. M.; Guo, Q. J.; Agrawal, R.; Hillhouse, H. W. Chem. Mater. 2011, 23, 2626
5. Chen, S.; Walsh, A.; Gong, X. G.; Wei, S. H. Adv. Mater. 2013, 25, 1522
6. Levcenco, S.; Dumcenco, D.; Huang, Y. S.; Tiong, K. K.; Du, C. H. Opt. Mater. 2011, 34, 183
7. Parasyuk, O. V.; Gulay, L. D.; Piskach, L. V.; Olekseyuk, I. D. J. Alloys Compd. 2002, 335, 176
8. Gulay, L. D.; Romanyuk, Y. E.; Parasyuk, O. V. J. Alloys Compd. 2002, 347, 193
9. Li, D.; Bancroft, G. M.; Kasrai, M.; Fleet, M. E.; Feng, X. H.; Tan, K. H.; Yang, B. X. J. Phys. Chem. Solids 1994, 55, 535
10. Tsuji, I.; Shimodaira, Y.; Kato, H.; Kobayashi, H.; Kudo, A. Chem. Mater. 2010, 22, 1402
11. Fan, F.-J.; Wu, L.; Yu, S.-H. Energy Environ. Sci. 2014, 7, 190
12. Chen, S.; Yin, W.-J.; Yang, J.-H.; Gong, X. G.; Walsh, A.; Wei, S.-H. Appl. Phys. Lett. 2009, 95, 052102
13. Fan, F.-J.; Yu, B.; Wang, Y.-X.; Zhu, Y.-L.; Liu, X.-J.; Yu, S.-H.; Ren, Z. J. Am. Chem. Soc. 2011, 133, 15910
14. Pamplin, B. R. Nature 1960, 188, 136
15. Goodman, C. H. L. J. Phys. Chem. Solids 1958, 6, 305
16. Bohm, M.; Huber, G.; MacKinnon, A.; Madelung, O.; Scharmann, A.; Scharmer, E.-G. Physics of Ternary Compounds; Springer: New York, 1985.
17. Liu, B. W.; Zhang, M. J.; Zhao, Z. Y.; Zeng, H. Y.; Zheng, F. K.; Guo, G. C.; Huang, J. S. J. Solid State Chem. 2013, 204, 251
18. Wang, X.; Li, J.; Zhao, Z.; Huang, S.; Xie, W. J. Appl. Phys. 2012, 112, 023701
19. Washio, T.; Shinji, T.; Tajima, S.; Fukano, T.; Motohiro, T.; Jimbo, K.; Katagiri, H. J. Mater. Chem. 2012, 22, 4021
20. Teske, C. L. Z. Anorg. Allg. Chem. 1976, 419, 67
21. Teske, C. L.; Vetter, O. Z. Anorg. Allg. Chem. 1976, 427, 200
22. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15
23. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671
24. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758
25. Chen, S.; Gong, X. G.; Walsh, A.; Wei, S.-H. Phys. Rev. B 2009, 79, 165211
26. Chen, S.; Walsh, A.; Luo, Y.; Yang, J.-H.; Gong, X. G.; Wei, S.-H. Phys. Rev. B 2010, 82, 195203
27. Chen, S.; Gong, X. G.; Walsh, A.; Wei, S. H. Appl. Phys. Lett. 2010, 96, 021902
28. Chen, S.; Yang, J.-H.; Gong, X. G.; Walsh, A.; Wei, S.-H. Phys. Rev. B 2010, 81, 245204
29. Buckeridge, J.; Scanlon, D. O.; Walsh, A.; Catlow, C. R. A. Comput. Phys. Commun. 2014, 185, 330
30. Reuter, K.; Scheffler, M. Phys. Rev. B 2001, 65, 035406
31. Zhang, S. B.; Northrup, J. E. Phys. Rev. Lett. 1991, 67, 2339
32. Cui, Y.; Wang, G.; Pan, D. C. J. Mater. Chem. 2012, 22, 12471
33. Cao, M.; Li, L.; Fan, W. Z.; Liu, X. Y.; Sun, Y.; Shen, Y. Chem. Phys. Lett. 2012, 534, 34
34. Zou, Y.; Su, X.; Jiang, J. J. Am. Chem. Soc. 2013, 135, 18377
35. Schubert, B. A.; Marsen, B.; Cinque, S.; Unold, T.; Klenk, R.; Schorr, S.; Schock, H. W. Prog. Photovoltaics 2011, 19, 93
36. Momose, N.; Htay, M. T.; Yudasaka, T.; Igarashi, S.; Seki, T.; Iwano, S.; Hashimoto, Y.; Ito, K. Jpn. J. Appl. Phys. 2011, 50, 01-09
37. Kamoun, N.; Bouzouita, H.; Rezig, B. Thin Solid Films 2007, 515, 5949
38. Gruzdev, V. S.; Volgin, V. I.; Spiridonov, E. M.; Kaplunnik, L. N.; Pobedimskaia, E. A.; Chvileva, T. N.; Chernitsova, N. M. Dokl. Akad. Nauk SSSR 1988, 300, 432
39. Kabalov, Y. K.; Evstigneeva, T. L.; Spiridonov, E. M. Crystallogr. Rep. 1998, 43, 16
40. Barkhouse, D. A. R.; Gunawan, O.; Gokmen, T.; Todorov, T. K.; Mitzi, D. B. Prog. Photovoltaics 2012, 20, 6
41. Liu, Y. F.; Ge, M. Y.; Luo, H. H.; Sun, Y.; Wu, J.; Dai, N. J. Infrared Millimeter Waves 2012, 31, 1
42. Levcenco, S.; Dumcenco, D.; Huang, Y. S.; Arushanov, E.; Tezlevan, V.; Tiong, K. K.; Du, C. H. J. Appl. Phys. 2010, 108, 073508
43. Levcenco, S.; Dumcenco, D.; Huang, Y. S.; Arushanov, E.; Tezlevan, V.; Tiong, K. K.; Du, C. H. J. Alloys Compd. 2010, 506, 46
44. Shi, L.; Yin, P. Q. Dalton Trans. 2013, 42, 13607
45. Friedlmeier, T. M.; Dittrich, H.; Schock, H. W. In Ternary and Multinary Compounds; Tomlinson, R. D.; Hill, A. E.; Pilkington, R. D., Eds.; Iop Publishing Ltd: Bristol, 1998; Vol. 152, p 345.
46. Shen, H.; Jiang, X.-D.; Wang, S.; Fu, Y.; Zhou, C.; Li, L. S. J. Mater. Chem. 2012, 22, 25050
47. Fenske, D.; Eichhoîfer, A.; http://www.cfn.kit.edu/downloads/ research-f-nano-energy/F301-Report.pdf (accessed Feb. 18, 2014).
48. Yang, K.; Ichimura, M. Int. J. Photoenergy 2012, 2012, 6
49. Fan, F.-J.; Wu, L.; Gong, M.; Liu, G.; Wang, Y.-X.; Yu, S.-H.; Chen, S.; Wang, L.-W.; Gong, X.-G. ACS Nano 2013, 7, 1454
50. Riha, S. C.; Parkinson, B. A.; Prieto, A. L. J. Am. Chem. Soc. 2011, 133, 15272
51. Chen, S.; Gong, X. G.; Walsh, A.; Wei, S.-H. Appl. Phys. Lett. 2009, 94, 041903
52. Zhai, Y.-T.; Chen, S.; Yang, J.-H.; Xiang, H.-J.; Gong, X.-G.; Walsh, A.; Kang, J.; Wei, S.-H. Phys. Rev. B 2011, 84, 075213