Abstract
Using first-principles calculations based on density functional theory, we have investigated the nature of H defects in CdTe. The formation energy calculations indicate that the ground state position of the H inside the CdTe lattice depends on charge state: the lowest energy position for H0 and H+ is at the bond center site, while H− prefers the tetrahedral interstitial site with Cd nearest neighbors (TCd). We find that H in CdTe acts as an amphoteric impurity. In p-type samples, H is in a positive charge state, acting as a donor to neutralize the free holes in the valence band, and in n-type samples H acquires an electron, compensating the donors in the sample.
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T. E. Schlesinger and R. B. James, Semiconductors for Room Temperature Nuclear Detector Applications, Semiconductors and Semimetals (Academic Press, San Diego, 1995) Vol. 43
C. S. Szeles, phys. stat. sol. b 241, 783 (2004)
A. E. Bolotnikov, G. S. Camarda, G. A. Carini, M. Fiederle, L. Li, D. S. McGregor, W. McNeil, G. W. Wright, and R. B. James, IEEE Trans. Nucl. Sci. 53, 607 (2006). doi:10.1109/TNS.2006.871509
G. A. Carini, A. E. Bolotnikov, G. S. Camarda, G. W. Wright, R. B. James, and L. Li, Appl. Phys. Lett. 88, 143515 (2006). doi:10.1063/1.2189912
G. Koley, J. Liu and K. C. Mandal, Appl. Phys. Lett. 90, 102121 (2007). doi:10.1063/1.2712496
K. C. Mandal, S. H. Kang, M. Choi, A. Kargar, M. J. Harrison, D. S. McGregor, A. E. Bolotnikov, G. A. Carini, C. G. Camarda, and R. B. James, IEEE Trans. Nucl. Sci. 54, 802 (2007). doi:10.1109/TNS.2007.902371
K. C. Mandal, S. H. Kang, M. Choi, J. Wei, L. Zheng, H. Zhang, G. E. Jellison, M. Groza, and A. Burger, J. Electron. Mater. 36, 1013 (2007). doi:10.1007/s11664-007-0164-y
C. S. Szeles, Y. Y. Shan, K. G. Lynn, and A. R. Moodenbaugh, Phys. Rev. B 55, 6945 (1996). doi:10.1103/PhysRevB.55.6945
N. Krsmanovic, K. G. Lynn, M. H. Weber, R. Tjossem, T. H. Gessmann, C. S. Szeles, E. E. Eissler, J. P. Flint, and H. L. Glass, Phys. Rev. B 62, R16279 (2000). doi:10.1103/PhysRevB.62.R16279
S. A. Awallada, A. H. Hunt, K. G. Lynn, H. Glass, C. S. Szeles, and S.-H. Wei, Phys. Rev. B 69, 075210 (2004). doi:10.1103/PhysRevB.69.075210
S. A. Awallada, K. G. Lynn, S.-H. Wei, and Cs. Szeles, Phys. Rev. B 70, 245213 (2004). doi:10.1103/PhysRevB.70.245213
Q. Li, W. Jie, L. Fu, G. Yang, G. Zha, T. Wang, and D. Zeng, J. Appl. Phys. 100, 013518 (2006). doi:10.1063/1.2213155
S.-H Wei and S. B. Zhang, Phys. Rev. B 66, 155211 (2002). doi:10.1103/PhysRevB.66.155211
Y.-C. Chang, R. B. James, and J. W. Davenport, Phys. Rev. B 73, 035211 (2006). doi:10.1103/PhysRevB.73.035211
M.-H. Du, H. Takenaka and D. J. Singh, Phys. Rev. B 77, 094122 (2008). doi:10.1103/PhysRevB.77.094122
J. I. Pankove and N. M. Johnson, Hydrogen in Semiconductors, Semiconductors and Semimetals (Academic Press, Boston, 1991) Vol. 34
C. G. Van de Walle, Y. Bar-Yam, and S. T. Pantelides, Phys. Rev. Lett. 60, 2761 (1988). doi:10.1103/PhysRevLett.60.2761
C.G. Van de Walle, P. J. H. Denteneer, Y. Bar-Yam, S. T. Pantelides, Phys. Rev. B 39, 10791 (1989). doi:10.1103/PhysRevB.39.10791
C. Herring, N. M. Johnson, and C. G. Van de Walle, Phys. Rev. B 64, 125209 (2001). doi:10.1103/PhysRevB.64.125209
S. Limpijumnong and C. G. VandeWalle, phys. stat. sol. b 228, 303 (2001).
C. G. VandeWalle, Phys. Rev. Lett. 85, 1012 (2000). doi:10.1103/PhysRevLett.85.1012
C. G. VandeWalle and J. Neugebauer, Nature 423, 626 (2003). doi:10.1038/nature01665
A. Janotti and C. G. VandeWalle, Nature Materials 6, 44 (2007). doi:10.1038/nmat1795
S. Shitharaman, R. Raman, L. Durai, S. Pal, M. Gautam, A. Nagpal, S. Kumar, S. N. Chatterjee, and S. C. Gupta, J. Cryst. Growth 285, 318 (2005). doi:10.1016/j.jcrysgro.2005.08.038
J. Polit, A. Kisiel, A. Mycielski, A. Marcelli, E. Sheregii, J. Cebulski, M. Piccinini, M. Cestelli Guidi, B. V. Robouch, and A. Nucara, phys. stat. sol. (c) 2, 1147 (2005)
P. Zajdel, A. Kisiel, J. Polit, B. V. Robouch, E. M. Sheregii, J. Warczewski, J. Cebulski, E. Burattini, A. Marcelli, M. Cestelli Guidi, M. Piccinini, and A. Mycielski, J. Alloys Compd. 426, 12 (2006). doi:10.1016/j.jallcom.2006.02.004
J. Polit, E. M. Sheregii, J. Cebulski, B. V. Robouch, A. Marcelli, M. CestelliGuidi, M. Piccinini, A. Kisiel, E. Burattini, and A. Mycielski, J. Appl. Phys. 100, 013521 (2006). doi:10.1063/1.2211368
J. Cebulski, E. M. Sheregii, J. Polit, A. Marcelli, B. Robouch, M. CastelliGuidi, M. Piccinini, and A. Kisiel, phys. stat. sol. c 4, 1462 (2007).
P. Alberto, V. J. B. Torres, J. Coutinho, and P. R. Briddon, Physica B 376-377, 775 (2006). doi:10.1016/j.physb.2005.12.194
J. P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77, 3865 (1996). doi:10.1103/PhysRevLett.77.3865
D. M. Ceperley and B. I. Adler, Phys. Rev. Lett. 45, 566 (1980). doi:10.1103/PhysRevLett.45.566
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). doi:10.1103/PhysRevB.50.17953
G. Kresse and D. Joubert, ibid. 59, 1758 (1999).
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993)
G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994)
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). doi:10.1016/0927-0256(96)00008-0
S. B. Zhang and J. E. Northrup, Phys. Rev. Lett. 67, 2339 (1991). doi:10.1103/PhysRevLett.67.2339
S. B. Zhang, J. Phys.: Condens. Matter 14, R881 (2002). doi:10.1088/0953-8984/14/34/201
D. R. Lide, CRC Handbook of Chemistry and Physics, 88th edition (CRC Press/Taylor and Francis, Boca Raton, Fl, 2008).
S. Goettig and C. G. Morgan-Pond, Phys. Rev. B 42, 11743 (1990). doi:10.1103/PhysRevB.42.11743
S. Lany, V. Ostheimer, H. Wolf, and Th. Wichert, Physica B 308, 958 (2001). doi:10.1016/S0921-4526(01)00841-9
O. Madelung, Semiconductors:Data Handbook, 3rd edition (Springer, Berlin, 2004).
C. Stampfl and C. G. VandeWalle, Phys. Rev. B 65, 155212 (2002). doi:10.1103/PhysRevB.65.155212
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Rak, Z., Mahanti, S.D. & Mandal, K.C. Ab Initio Studies of Hydrogen Defects in CdTe. J. Electron. Mater. 38, 1539–1547 (2009). https://doi.org/10.1007/s11664-009-0751-1
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DOI: https://doi.org/10.1007/s11664-009-0751-1