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Dynamics Induced by Femtosecond Laser and Photovoltaic Phenomena Studied by Using Time-Dependent First Principles Method

Published online by Cambridge University Press:  20 July 2012

Yoshiyuki Miyamoto*
Affiliation:
Nanosystem Res. Ins., National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, 305-8568, Japan.
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Abstract

In this work, the first-principles computational scheme of electron-ion dynamics based on the time-dependent density functional theory is presented as a tool to study dynamical phenomena induced by light. Two applications of computations for photo-induced phenomena are shown. The one is structural change induced by intense and short laser shot with a purpose to simulate experiments using the femtosecond laser. The other is photo-excitation and subsequent carrier splitting into electrons and holes, which is a key process needed in photovoltaic materials.

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Articles
Copyright
Copyright © Materials Research Society 2012

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References

REFERENCES

1. Runge, E. and Gross, E. K. U., Phys. Rev. Lett, 52, 997 (1984).10.1103/PhysRevLett.52.997Google Scholar
2. Castro, A., Marques, M. A. L., Alonso, J. A., Bertsch, G. F., and Rubio, A., Eur. Phys. J. D 28, 211 (2004).10.1140/epjd/e2003-00306-3Google Scholar
3. Taguchi, K., Haruyama, J., and Watanabe, K., J. Phys. Soc. Jpn, 78, 094707 (2009).10.1143/JPSJ.78.094707Google Scholar
4. Zhang, H. and Miyamoto, Y., Phys. Rev. B 85, 033402 (2012); B85, 089901(E) (2012).10.1103/PhysRevB.85.033402Google Scholar
5. Miyamoto, Y., Appl. Phys. Express, 3, 047202 (2010).10.1143/APEX.3.047202Google Scholar
6. Yoon, M., Miyamoto, Y., and Scheffler, M., New J. Phys. 13, 073039 (2011).10.1088/1367-2630/13/7/073039Google Scholar
7. Kleinman, L. and Bylander, D. M., Phys. Rev. Lett. 48, 1425 (1982).10.1103/PhysRevLett.48.1425Google Scholar
8. Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991).10.1103/PhysRevB.43.1993Google Scholar
9. Vanderbilt, D., Phys. Rev. B 41, 7892 (1990).10.1103/PhysRevB.41.7892Google Scholar
10. Sugino, O. and Miyamoto, Y., Phys. Rev. B 59, 2579 (1999); B 66, 089901(E) (2002).10.1103/PhysRevB.59.2579Google Scholar
11. Suzuki, M., J. Phys. Soc. Jpn, 61, 3015 (1992).10.1143/JPSJ.61.3015Google Scholar
12. Ehrenfest, P., Z. Phys 45, 455 (1927).10.1007/BF01329203Google Scholar
13.See, for exampleAbedi, A., Maitra, N. T., and Gross, E. K. U., Phys. Rev. Lett. 105, 123022 (2010).10.1103/PhysRevLett.105.123002Google Scholar
14. Miyamoto, Y. and Zhang, H., Phys. Rev. B 77, 165123 (2008).10.1103/PhysRevB.77.165123Google Scholar
15. Perdew, J. P. and Zunger, A., Phys. Rev. B 23, 5048 (1981).10.1103/PhysRevB.23.5048Google Scholar
16. Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45, 566 (1980).10.1103/PhysRevLett.45.566Google Scholar
17. Novoselov, K. S., Geim, A. K., Morozov, S. V., Jiang, D., Zhang, Y., Dubonos, S. V., Grigorieva, I. V., and Firsov, A. A., Science 306, 666 (2004).10.1126/science.1102896Google Scholar
18. Reina, A., Jia, X., Ho, J., Nezich, D., Son, H., Bilovic, V., Dresselhaus, M. S., and Kong, J., Nano Lett. 9, 30 (2009).10.1021/nl801827vGoogle Scholar
19. Li, X., Cai, W., An, J., Kim, S., Nah, J., Yang, D., Piner, R., Velamakanni, A., Jung, I., Tutuc, E., Banerjee, S. K., Colombo, L., and Ruoff, R. S., Science 324, 1312 (2009).10.1126/science.1171245Google Scholar
20. van Bommel, A. J., Crombeen, J. E., and van Tooren, A., Surf. Sci. 48, 463 (1975).10.1016/0039-6028(75)90419-7Google Scholar
21. Tromp, R. M. and Hannon, J. B., Phys. Rev. Lett. 102, 106104 (2009).10.1103/PhysRevLett.102.106104Google Scholar
22. Wu, X., Sprinkle, M., Li, X., Ming, F., Berger, C. and de Heer, W. A., Phys. Rev. Lett. 101, 026801 (2008).10.1103/PhysRevLett.101.026801Google Scholar
23. Stankovich, S., Piner, R. D., Chen, X., Wu, N., Nguyen, S. T. and Ruoff, R. S., J. Mat. Chem. 16, 155 (2006).10.1039/B512799HGoogle Scholar
24. Stankovich, S., Piner, R. D., Nguyen, S. T., and Ruoff, R. S., CARBON 44, 3342 (2006).10.1016/j.carbon.2006.06.004Google Scholar
25. Stankovich, S., Dikin, D. A., Piner, R. D., Kohlhaas, K. A., Kleinhammes, A., Jia, Y., Wu, Y., Nguyen, S. T., and Ruoff, R. S., CARBON, 45, 1558 (2007).10.1016/j.carbon.2007.02.034Google Scholar
26. Zhang, Y., Guo, L., Wei, S., He, Y., Xia, H., Chen, Q., Sub, H.-B., and Xiao, F.-S, Nano Today 5, 15 (2010).10.1016/j.nantod.2009.12.009Google Scholar
27. Adachi, M., Yamane, K., Morita, R., and Yamashita, M., Jpn. J. Appl. Phys. 44, L1423 (2005).10.1143/JJAP.44.L1423Google Scholar
28. Spielman, Ch., Burnett, N. H., Sartania, S., Koppitsch, R., Schnürer, M., Kan, C., Lenzner, M., Wobrauschek, P., and Krausz, F., Science 278, 661 (1997).10.1126/science.278.5338.661Google Scholar
29. Yan, J.-A. and Chou, M. Y., Phys. Rev. B 82, 125403 (2010).10.1103/PhysRevB.82.125403Google Scholar
30. Miyamoto, Y. and Zhang, H., Material Express 2, 71 (2012).10.1166/mex.2012.1052Google Scholar
31. Kanasaki, J., Inami, E., Tanimura, K., Ohnishi, H., and Nasu, K., Phys. Rev. Lett. 102, 087402 (2009).10.1103/PhysRevLett.102.087402Google Scholar
32. Lenner, M., Kaplan, A., and Palmer, R. E., Appl. Phys. Lett. 90, 153119 (2007).10.1063/1.2721392Google Scholar
33. Roberts, A., Cormode, D., Reynolds, C., Newhouse-Illige, T., LeRoy, B. J., and Sandhu, A. S., Appl. Phys. Lett. 99, 051912 (2011).10.1063/1.3623760Google Scholar
34. Currie, M., Caldwell, J. D., Bezares, F. J., Robinson, J., Anderson, T., Chun, H., and Tadjer, M., Appl. Phys. Lett. 99, 211909 (2011).10.1063/1.3663875Google Scholar
35. Tian, B., Zheng, X., Kempa, T. J., Fang, Y., Yu, N., Yu, G., Huang, J., and Lieber, C. M., Nature 449, 885 (2007).10.1038/nature06181Google Scholar
36. Sini, G., Sears, J. S., and Brédas, J.-L., J. Chem. Theory and Comp. 7, 602 (2011).10.1021/ct1005517Google Scholar
37. Yabana, K. and Bertsch, G. F., Phys. Rev. B 54, 4484 (1996).10.1103/PhysRevB.54.4484Google Scholar