Bandgap calculations and trends of organometal halide perovskites

APL Materials

Volumn 2, Issue 8, 2014, Pages

  Castelli, Ivano E ^a   García Lastra, Juan María ^a   Thygesen, Kristian S ^a   Jacobsen, Karsten W ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84906911172     PISSN: None     EISSN: 2166532X     Source Type: Journal    
DOI: 10.1063/1.4893495     Document Type: Article

References (42)

1. I. Borriello, G. Cantele, and D. Ninno, Phys. Rev. B 77, 235214 (2008). 10.1103/PhysRevB.77.235214
2. F. Chiarella, A. Zappettini, F. Licci, I. Borriello, G. Cantele, D. Ninno, A. Cassinese, and R. Vaglio, Phys. Rev. B 77, 045129 (2008). 10.1103/PhysRevB.77.045129
3. Q. Chen, H. Zhou, Z. Hong, S. Luo, H.-S. Duan, H.-H. Wang, Y. Liu, G. Li, and Y. Yang, J. Am. Chem. Soc. 136, 622 (2014). 10.1021/ja411509g
4. J. A. Christians, R. C. M. Fung, and P. V. Kamat, J. Am. Chem. Soc. 136, 758 (2014). 10.1021/ja411014k
5. E. Edri, S. Kirmayer, D. Cahen, and G. Hodes, J. Phys. Chem. Lett. 4, 897 (2013). 10.1021/jz400348q
6. E. Edri, S. Kirmayer, M. Kulbak, G. Hodes, and D. Cahen, J. Phys. Chem. Lett. 5, 429 (2014). 10.1021/jz402706q
7. A. Kojima, K. Teshima, Y. Shirai, and T. Miyasaka, J. Am. Chem. Soc. 131, 6050 (2009). 10.1021/ja809598r
8. G. Ceder, Y.-M. Chiang, D. R. Sadoway, M. K. Aydinol, Y.-I. Jang, and B. Huang, Nature (London) 392, 694 (1998). 10.1038/33647
9. W. Setyawan, R. M. Gaume, S. Lam, R. S. Feigelson, and S. Curtarolo, ACS Combinat. Sci. 13, 382 (2011). 10.1021/co200012w
10. J. Hachmann, R. Olivares-Amaya, S. Atahan-Evrenk, C. Amador-Bedolla, R. S. Sanchez-Carrera, A. Gold-Parker, L. Vogt, A. M. Brockway, and A. Aspuru-Guzik, J. Phys. Chem. Lett. 2, 2241 (2011). 10.1021/jz200866s
11. N. M. O'Boyle, C. M. Campbell, and G. R. Hutchison, J. Phys. Chem. C 115, 16200 (2011). 10.1021/jp202765c
12. I. Y. Kanal, S. G. Owens, J. S. Bechtel, and G. R. Hutchison, J. Phys. Chem. Lett. 4, 1613 (2013). 10.1021/jz400215j
13. I. E. Castelli, T. Olsen, S. Datta, D. D. Landis, S. Dahl, K. S. Thygesen, and K. W. Jacobsen, Energy Environ. Sci. 5, 5814 (2012). 10.1039/c1ee02717d
14. I. E. Castelli, D. D. Landis, K. S. Thygesen, S. Dahl, I. Chorkendorff, T. F. Jaramillo, and K. W. Jacobsen, Energy Environ. Sci. 5, 9034 (2012). 10.1039/c2ee22341d
15. J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen, Phys. Rev. B 71, 035109 (2005). 10.1103/PhysRevB.71.035109
16. J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. A. Hansen et al., J. Phys. Condens. Matter 22, 253202 (2010). 10.1088/0953-8984/22/25/253202
17. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
18. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
19. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008). 10.1103/PhysRevLett.100.136406
20. Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006). 10.1103/PhysRevB.73.235116
21. O. Gritsenko, R. van Leeuwen, E. van Lenthe, and E. J. Baerends, Phys. Rev. A 51, 1944 (1995). 10.1103/PhysRevA.51.1944
22. M. Kuisma, J. Ojanen, J. Enkovaara, and T. T. Rantala, Phys. Rev. B 82, 115106 (2010). 10.1103/PhysRevB.82.115106
23. F. Hüser, T. Olsen, and K. S. Thygesen, Phys. Rev. B 87, 235132 (2013). 10.1103/PhysRevB.87.235132
24. I. E. Castelli, J. M. Garca-Lastra, F. Hüser, K. S. Thygesen, and K. W. Jacobsen, New J. Phys. 15, 105026 (2013). 10.1088/1367-2630/15/10/105026
25. I. E. Castelli, F. Hüser, M. Pandey, H. Li, K. S. Thygesen, B. Seger, A. Jain, K. Persson, G. Ceder, and K. W. Jacobsen, " New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations," Adv. Energy Mater. (in press). 10.1002/aenm.201400915
26. P. Umari, E. Mosconi, and F. De Angelis, Sci. Rep. 4, 4467 (2014). 10.1038/srep04467
27. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo et al., J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
28. G. E. Eperon, S. D. Stranks, C. Menelaou, M. B. Johnston, L. M. Herz, and H. J. Snaith, Energy Environ. Sci. 7, 982 (2014). 10.1039/c3ee43822h
29. C. C. Stoumpos, C. D. Malliakas, and M. G. Kanatzidis, Inorg. Chem. 52, 9019 (2013). 10.1021/ic401215x
30. G. Papavassiliou and I. Koutselas, Synthetic Metals 71, 1713 (1995). 10.1016/0379-6779(94)03017-Z
31. E. E. Salpeter and H. A. Bethe, Phys. Rev. 84, 1232 (1951). 10.1103/PhysRev.84.1232
32. Y. Takahashi, R. Obara, Z.-Z. Lin, Y. Takahashi, T. Naito, T. Inabe, S. Ishibashi, and K. Terakura, Dalton Trans. 40, 5563 (2011). 10.1039/c0dt01601b
33. Y. Kawamura, H. Mashiyama, and K. Hasebe, J. Phys. Soc. Jpn. 71, 1694 (2002). 10.1143/JPSJ.71.1694
34. K. Yamada, Y. Kuranaga, K. Ueda, S. Goto, T. Okuda, and Y. Furukawa, Bull. Chem. Soc. Jpn. 71, 127 (1998). 10.1246/bcsj.71.127
35. T. Sakudo, H. Unoki, Y. Fujii, J. Kobayashi, and M. Yamada, Phys. Lett. A 28, 542 (1969). 10.1016/0375-9601(69)90094-2
36. D. E. Scaife, P. F. Weller, and W. G. Fisher, J. Solid State Chem. 9, 308 (1974). 10.1016/0022-4596(74)90088-7
37. S. P. Singh and P. Nagarjuna, Dalton Trans. 43, 5247 (2014). 10.1039/c3dt53503g
38. B. Cai, Y. Xing, Z. Yang, W.-H. Zhang, and J. Qiu, Energy Environ. Sci. 6, 1480 (2013). 10.1039/c3ee40343b
39. G. Niu, W. Li, F. Meng, L. Wang, H. Dong, and Y. Qiu, J. Mater. Chem. A 2, 705 (2014). 10.1039/c3ta13606j
40. R. S. Mulliken, J. Chem. Phys. 2, 782 (1934). 10.1063/1.1749394
41. R. Aguiar, D. Logvinovich, A. Weidenkaff, A. Rachel, A. Reller, and S. G. Ebbinghaus, Dyes Pigments 76, 70 (2008). 10.1016/j.dyepig.2006.08.029
42. A. Marini, C. Hogan, M. Grüning, and D. Varsano, Comput. Phys. Commun. 180, 1392 (2009). 10.1016/j.cpc.2009.02.003