Ab initio calculations of deep-level carrier nonradiative recombination rates in bulk semiconductors

Physical Review Letters

Volumn 109, Issue 24, 2012, Pages

  Shi, Lin ^a,b   Wang, Lin Wang ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b SUZHOU INSTITUTE OF NANO TECH AND NANO BIONICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); ALL-AT-ONCE; BULK SEMICONDUCTORS; CARRIER RECOMBINATION; DEEP IMPURITIES; ELECTRON-PHONON COUPLING CONSTANT; N VACANCY; NON-RADIATIVE; NONRADIATIVE PROCESS; NONRADIATIVE RECOMBINATION RATES; NOVEL ALGORITHM; PHONON MODE; SUPER CELL;

ALGORITHMS; DENSITY FUNCTIONAL THEORY; GALLIUM NITRIDE;

CALCULATIONS;

EID: 84870889747     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.109.245501     Document Type: Article

References (42)

1. W. Shockley and W.T. Read, Phys. Rev. 87, 835 (1952). PHRVAO 0031-899X 10.1103/PhysRev.87.835
2. R.N. Hall, Phys. Rev. 87, 387 (1952). PHRVAO 0031-899X 10.1103/PhysRev.87.387
3. J. Nelson, The Physics of Solar Cells (Imperial College, London, 2003).
4. T. Tsuchiya, Appl. Phys. Express 4, 094104 (2011). APEPC4 1882-0778 10.1143/APEX.4.094104
5. M.A. Reshchikov, A.A. Kvasov, M.F. Bishop, T. McMullen, A. Usikov, V. Soukhoveev, and V.A. Dmitriev, Phys. Rev. B 84, 075212 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.075212
6. M.A. Reshchikov, A.G. Willyard, A. Behrends, A. Bakin, and A. Waag, Appl. Phys. Lett. 99, 171110 (2011). APPLAB 0003-6951 10.1063/1.3655678
7. M.A. Reshchikov and H. Morkoc, J. Appl. Phys. 97, 061301 (2005). JAPIAU 0021-8979 10.1063/1.1868059
8. M.A. Reshchikov and R.Y. Korotkov, Phys. Rev. B 64, 115205 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.64.115205
9. S. Jursenas, S. Miasojedovas, G. Kurilcik, A. Zukauskas, and P.R. Hageman, Appl. Phys. Lett. 83, 66 (2003). APPLAB 0003-6951 10.1063/1.1590736
10. K. Huang and A. Rhys, Proc. R. Soc. A 204, 406 (1950). PRLAAZ 1364-5021 10.1098/rspa.1950.0184
11. S.H. Lin, J. Chem. Phys. 44, 3759 (1966). JCPSA6 0021-9606 10.1063/1.1726531
12. K.F. Freed and J. Jortner, J. Chem. Phys. 50, 2916 (1969). JCPSA6 0021-9606 10.1063/1.1671484
13. K.F. Freed and J. Jortner, J. Chem. Phys. 52, 6272 (1970). JCPSA6 0021-9606 10.1063/1.1672938
14. C. Deng, Y. Niu, Q. Peng, A. Qin, Z.G. Shuai, and B.Z. Tang, J. Chem. Phys. 135, 014304 (2011). JCPSA6 0021-9606 10.1063/1.3606579
15. Z.G. Shuai, L. Wang, and Q. Li, Adv. Mater. 23, 1145 (2011). ADVMEW 0935-9648 10.1002/adma.201003503
16. M. Hayashi, A.M. Mebel, K.K. Liang, and S.H. Lin, J. Chem. Phys. 108, 2044 (1998). JCPSA6 0021-9606 10.1063/1.475584
17. F. Hetsch, X.Q. Xu, H.K. Wang, S.V. Kershaw, and A.L. Rogach, J. Phys. Chem. Lett. 2, 1879 (2011). 1948-7185 10.1021/jz200802j
18. P.V. Kamat, J. Phys. Chem. Lett. 3, 663 (2012). 1948-7185 10.1021/jz201629p
19. S. Nakamura, Science 281, 956 (1998). SCIEAS 0036-8075 10.1126/science.281.5379.956
20. F.A. Ponce and D.P. Bour, Nature (London) 386, 351 (1997). NATUAS 0028-0836 10.1038/386351a0
21. J. Li, S.H. Wei, S.S. Li, and J.B. Xia, Phys. Rev. B 74, 081201 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.74.081201
22. S. Sanna, W.G. Schmidt, T. Frauenheim, and U. Gerstmann, Phys. Rev. B 80, 104120 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.104120
23. N.A. Spaldin, Phys. Rev. B 69, 125201 (2004). PRBMDO 0163-1829 10.1103/PhysRevB.69.125201
24. C.G. Van de Walle and J. Neugebauer, J. Appl. Phys. 95, 3851 (2004). JAPIAU 0021-8979 10.1063/1.1682673
25. J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). JCPSA6 0021-9606 10.1063/1.1564060
26. J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). JCPSA6 0021-9606 10.1063/1.2204597
27. H. Schulz and K.H. Thiemann, Solid State Commun. 23, 815 (1977). SSCOA4 0038-1098 10.1016/0038-1098(77)90959-0
28. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); PRBMDO 0163-1829 10.1103/PhysRevB.47.558
29. G. Kresse J. Hafner Phys. Rev. B 49, 14251 (1994); PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
30. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
31. S.-H. Wei, Comput. Mater. Sci. 30, 337 (2004). CMMSEM 0927-0256 10.1016/j.commatsci.2004.02.024
32. Q.M. Yan, A. Janotti, M. Scheffler, and C.G. Van de Walle, Appl. Phys. Lett. 100, 142110 (2012). APPLAB 0003-6951 10.1063/1.3699009
33. M. Lax, J. Chem. Phys. 20, 1752 (1952). JCPSA6 0021-9606 10.1063/1.1700283
34. V.A. Kovarskii, Fiz. Tverd. Tela (Leningrad) 4, 1636 (1962) FTVTAC 0367-3294
35. [V.A. Kovarskii Sov. Phys. Solid State 4, 1200 (1962)]. SPSSA7 0038-5654
36. R. Pässler, Czechoslovak Journal of Physics, Section B 24, 322 (1974). CZYPAO 0011-4626 10.1007/BF01596354
37. K. Huang, Scientia Sinica 24, 27 (1981). SSINAV 0582-236X
38. Ga V N +.
39. C. Bungaro, K. Rapcewicz, and J. Bernholc, Phys. Rev. B 61, 6720 (2000). PRBMDO 0163-1829 10.1103/PhysRevB.61.6720
40. K. Parlinski and Y. Kawazoe, Phys. Rev. B 60, 15511 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.60.15511
41. V.Y. Davydov, Y.E. Kitaev, I.N. Goncharuk, A.N. Smirnov, J. Graul, O. Semchinova, D. Uffmann, M.B. Smirnov, A.P. Mirgorodsky, and R.A. Evarestov, Phys. Rev. B 58, 12899 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.58.12899
42. L.W. Wang, “ PEtot’s Homepage, †https://hpcrd.lbl.gov/~linwang/PEtot/PEtot.html.