Density functional theory analysis of dopants in cupric oxide

Journal of Applied Physics

Volumn 111, Issue 10, 2012, Pages

  Peng, Yuan ^a   Zhang, Zhen ^b   Viet Pham, Thien ^a   Zhao, Yang ^a   Wu, Ping ^c   Wang, Junling ^a  

^a NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

^b INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

^c SINGAPORE UNIVERSITY OF TECHNOLOGY AND DESIGN   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

CONDUCTION-BAND MINIMUM; CUPRIC OXIDE; DEEP DONOR; DEFECT FORMATION ENERGIES; ELECTRICAL CONDUCTION; ELECTRICAL CONDUCTIVITY; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FORMATION ENERGIES; IONIZATION LEVEL; N-TYPE CONDUCTION; OXYGEN-RICH ENVIRONMENT; P-TYPE; P-TYPE CONDUCTION; PHOTOVOLTAIC APPLICATIONS; TRANSITION LEVEL;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTIVITY; HAFNIUM; IONIZATION POTENTIAL; OXYGEN VACANCIES; SODIUM; ZIRCONIUM;

DOPING (ADDITIVES);

EID: 84862136800     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4719059     Document Type: Conference Paper

References (27)

1. F. Marabelli, G. B. Parravicini, and F. Salghetti-Drioli, Phys. Rev. B 52, 1433 (1995). 10.1103/PhysRevB.52.1433
2. J. Ghijsen, L. H. Tjeng, J. V. Elp, H. Eskes, J. Westerink, and G. A. Sawatzky, Phys. Rev. B 38, 11322 (1988). 10.1103/PhysRevB.38.11322
3. Y. K. Jeong and G. M. Choi, J. Phys. Chem. Solids 57, 81 (1996). 10.1016/0022-3697(95)00130-1
4. S. Suda, S. Fujitsu, K. Koumoto, and H. Yanagida, Jpn. J. Appl. Phys., Part 1 31, 2488 (1992). 10.1143/JJAP.31.2488
5. M. Muhibbullah, M. O. Hakim, and M. G. M. Choudhury, Thin Solid Films 423, 103 (2003). 10.1016/S0040-6090(02)00970-7
6. K. Nakaoka, J. Ueyama, and K. Ogura, J. Electrochem. Soc. 151, C661 (2004). 10.1149/1.1789155
7. C. Wadia, A. P. Alivisatos, and D. Kammen, Environ. Sci. Technol. 43 (6), 2072 (2009). 10.1021/es8019534
8. W. Shockley and H. J. Queisser, J. Appl. Phys. 32 (3), 510 (1961). 10.1063/1.1736034
9. M. C. Hanna and A. J. Nozik, J. Appl. Phys. 100 (7), 074510 (2006). 10.1063/1.2356795
10. H. C. Lu, C. L. Chu, C. Y. Lai, and Y. H. Wang, Thin Solid Films 517, 4408 (2009). 10.1016/j.tsf.2009.02.079
11. C. L. Chu, H. C. Lu, C. Y. Lo, C. Y. Lai, and Y. H. Wang, Physica B 404, 4831 (2009). 10.1016/j.physb.2009.08.185
12. V. Figueiredo, E. Elangovan, G. Goncalves, P. Barquinha, L. Pereira, N. Franco, E. Alves, R. Martins, and E. Fortunato, Appl. Surf. Sci. 254, 3949 (2008). 10.1016/j.apsusc.2007.12.019
13. K. Terakura, T. Oguchi, A. R. Williams, and J. Kubler, Phys. Rev. B 30, 4373 (1984). 10.1103/PhysRevB.30.4734
14. M. Grioni, M. T. Czyzyk, F. M. F. de Groot, J. C. Fuggle, and B. E. Watts, Phys. Rev. B 39, 4886 (1989). 10.1103/PhysRevB.39.4886
15. W. Y. Ching, Y. N. Xu, and K. W. Wong, Phys. Rev. B 40, 7684 (1989). 10.1103/PhysRevB.40.7684
16. A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990). 10.1103/PhysRevLett.65.1148
17. M. Takahashi and J.-I. Igarashi, Phys. Rev. B 56, 12818 (1997). 10.1103/PhysRevB.56.12818
18. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). 10.1103/PhysRevB.44.943
19. R. C. Albers, N. E. Christensen, and A. Svane, J. Phys.: Condens. Matter 21, 343201 (2009). 10.1088/0953-8984/21/34/343201
20. D. Wu, Q. Zhang, and M. Tao, Phys. Rev. B 73, 235206 (2006). 10.1103/PhysRevB.73.235206
21. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
22. P. E. Blochl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
23. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
24. S. Asbrink and L. J. Norrby, Acta Crystallogr. B26, 8 (1970).
25. B. X. Yang, T. R. Thurston, J. M. Tranquada, and G. Shirane, Phys. Rev. B 39, 4343 (1989). 10.1103/PhysRevB.39.4343
26. T. Kimura, Y. Sekio, H. Nakamura, T. Siegrist, and A. P. Ramirez, Nature Mater. 7, 291 (2008) 10.1038/nmat2125
27. O. Kubaschewski, Materials thermochemistry (Pergamon Press in Oxford, New York, 1993).