Trapping of holes and excitons in scintillators: CsI and LaX3 (X = Cl, Br)

IEEE Transactions on Nuclear Science

Volumn 57, Issue 4 PART 2, 2010, Pages 2303-2308

  Van Ginhoven, Renee M ^a   Jaffe, John E ^a   Kerisit, Sebastien ^a   Rosso, Kevin M ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

ab initio; cesium iodide; charge carriers; density functional theory; exciton; lanthanum bromide; lanthanum chloride; luminescence; modeling; quantum mechanics; scintillator

Indexed keywords

AB INITIO; CESIUM IODIDES; DENSITY FUNCTIONALS; LANTHANUM BROMIDE; LANTHANUM CHLORIDE; MODELING; QUANTUM MECHANICS; SCINTILLATOR;

BROMINE COMPOUNDS; CESIUM; CESIUM IODIDE; CHARGE CARRIERS; CHLORINE COMPOUNDS; EXCITONS; IODINE; LANTHANUM; LANTHANUM ALLOYS; LUMINESCENCE; MECHANICS; QUANTUM CHEMISTRY; QUANTUM THEORY; SCINTILLATION; SCINTILLATION COUNTERS;

DENSITY FUNCTIONAL THEORY;

EID: 77955780880     PISSN: 00189499     EISSN: None     Source Type: Journal    
DOI: 10.1109/TNS.2010.2052468     Document Type: Article

References (32)

1. 3 single crystals," Opt. Commun., vol.178, pp. 355-363, 2000.
2. S. E. Derenzo and M. J. Weber, "Ab initio cluster calculations of hole transport and activator excitation in CsI:Tl and CsI:Na," in Proc. IEEE Nuclear Science Symp., 1997, vol.1, pp. 164-168.
3. J. Jaffe, D. Jordan, and A. Peurrung, "Energy nonlinearity in radiation detection materials: Causes and consequences," Nucl. Instrum. Methods Phys. Res. A, vol.A570, pp. 72-83, 2007.
4. J. D. Valentine, B. Rooney, and J. Li, "The light yield nonproportionality component of scintillator energy resolution," IEEE Trans. Nucl. Sci., vol.45, no.3, pp. 512-517, Jun. 1998.
5. 3 ," Appl. Phys. Lett., vol.79, pp. 1573-1575, 2001.
6. 3+ crystals: fast, efficient and high-energy-resolution scintillators," Nucl. Instrum. Methods Phys. Res. A, vol.A486, pp. 254-258, 2002.
7. 3 ," J. Lumin., vol.85, pp. 21-35, 1999.
8. S.Kerisit, K. M. Rosso, and B. D. Cannon, "Kinetic Monte Carlo model of scintillation mechanisms in CsI and CsI(Tl)," IEEE Trans. Nucl. Sci., vol.55, no.3, pp. 1251-1258, Jun. 2008.
9. S. Kerisit, K. Rosso, B. Cannon, F. Gao, and Y. Xie, "Computer simulation of the light yield nonlinearity of inorganic scintillators," J. Appl. Phys., vol.105, pp. 114915-114925, 2009.
10. K. S. Song and R. T. William, Self-Trapped Excitons, ser. Solid-State Sciences. New York: Springer, 1996, vol.105.
11. E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M.Valiev, D.Wang, E. Apra, T. L.Windus, J. Hammond, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, Q.Wu, T. V. Voorhis, A. A. Auer,M. Nooijen, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A.Wong, and Z. Zhang,NWChem,a Computational Chemistry Package for Parallel Computers, Version 5.1, Pacific Northwest National Laboratory, Richland,WA, 99 352-0999, 2007.
12. R. A. Kendall, E. Apra, D. E. Bernholdt, E. J. Bylaska, M. Dupuis, G. I. Fann, R. J. Harrison, J. Ju, J. A. Nichols, J. Nieplocha, T. P. Straatsma, T. L. Windus, and W. T. Wong, "High performance computational chemistry: An overview of nwchem a distributed parallel application," Comput. Phys. Commun., vol.128, p. 260, 2000.
13. D. R. Hamann, "Generalized norm-conserving pseudopotentials," Phys. Rev. B, vol.40, pp. 2980-2987, 1989.
14. L. Kleinman and D. M. Bylander, "Efficacious form for model pseudopotentials," Phys. Rev. Lett., vol.48, p. 1425, 1982.
15. S. Louie, S. Froyen, and M. Cohen, "Nonlinear ionic pseudopotentials in spin-density-functional calculations," Phys. Rev. B, vol.26, p. 1738, 1982.
16. P. E. Blochl, "Electrostatic decoupling of periodic images of planewave- expanded densities and derived atomic point charges," J. Chem. Phys., vol.103, pp. 7422-7429, 1995.
17. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, "Optimized pseudopotentials," Phys. Rev. B, vol.41, pp. 1227-1230, 1990.
18. T. Tsujimoto, H. Nishimura, M. Nakayam, H. Kurisu, and T. Komatsu, "Effect of hydrostatic pressure on the self-trapped exciton luminescence in csi," J. Lumin., vol.60-61, pp. 798-801, 1994.
19. S. Zazubovich, "Physics of halide scintillators," Radiat. Meas., vol.33, pp. 699-704, 2001.
20. 3 (X=Cl, Br, I)," Phys. Rev. B, vol.68, pp. 045 108-1-045 108-9, 2003.
21. 3+ doped halide scintillators," Phys. Stat. Sol. (a), vol.202, pp. 195-200, 2005.
22. O. Selles, "Halogenures de lanthane dopes cerium des scintillateurs rapides pour l'imagerie medicale," Ph.D. dissertation, Universite Pierre et Marie Curie (Paris VI), Paris, France, 2006.
23. 3+," J. Phys., Condens. Matter, vol.21, p. 235605, 2009.
24. 3," J. Lumin., vol.117, pp. 147-155, 2006.
25. 3+ scintillators: Experiment and model," Phys. Rev. B, vol.75, pp. 184 302-1-184 302-10, 2007.
26. V. Vetere, C. Adamo, and P. Maldivi, "Performance of the 'parameter free' pbe0 functional for the modeling of molecular properties of heavy metals," Chem. Phys. Lett., vol.325, pp. 99-105, 2000.
27. 3+ scintillators," Radiat. Eff. Def. Sol., vol.157, pp. 951-955, 2002. (Pubitemid 41711417)
28. G. Kresse and J. Furthmuller, "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set," Phys. Rev. B, vol.54, pp. 11 169-11 186, 1996.
29. R. M. Van Ginhoven, H. Jónsson, K. Peterson, M. Dupuis, and L. R. Corrales, "An ab initio study of self-trapped excitons in quartz," J. Chem. Phys., vol.118, pp. 6582-6593, 2003.
30. J. L. Gavartin, P. V. Sushko, and A. L. Shluger, "Modeling charge selftrapping in wide-gap dielectrics: Localization problem in local density functionals," Phys. Rev. B, vol.67, p. 035108, 2003.
31. S. Ismail-Beigi and S. G. Louie, "Self-trapped excitons in silicon dioxide: Mechanism and properties," Phys. Rev. Lett., vol.95, p. 11169, 2005.
32. A. Vasilev, I. Iskandarova, A. Scherbinin, I. Markov, A. Bagaturyants, B. Potapkin, A. Srivastava, J. Vartuli, and S. Duclos, "Theoretical investigations on the high light yield of the LuI3:Ce scintillator," J. Lumin., vol.129, pp. 1555-1559, 2009.