Skip to main content
SpringerLink
Log in

DFT studies for optoelectronic properties of pure l-alanine and doped with Li

  • Published:
Journal of Materials Science: Materials in Electronics Aims and scope Submit manuscript

Abstract

Structural and optoelectronic properties of the pure l-alanine (CH3CHNH2COOH) and substituted with Li in two different sites CH3CHNHLiCOOH (basic) and CH3CHNH2COOLi (acidic) are systematically investigated by the density functional theory (DFT). We have used WIEN2k and Gaussian 09W codes for structural optimization. The optimized lattice constants are found to be consistent with the experimental results. l-Alanine is a wide indirect band gap compound and hence is an attractive material for optoelectronic applications. The calculated fundamental band gaps for CH3CHNH2COOH, CH3CHNHLiCOOH and CH3CHNH2COOLi are found to be 4.85, 3.50 and 2.40 eV, respectively. Obtained band gap value of 4.85 eV for l-alanine is in coincidence with the experimental (4.67 eV) and theoretical results (4.54 and 5.07 eV). Substitution of Li with H element in COOH chain, the transition from an indirect to direct band gap has been observed in sample. Optical properties such as dielectric functions and energy loss functions are also evaluated and discussed in detail.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

References

  1. K.S. Kumar, T. Raghavalu, V. Mathivanan, M. Kovendhan, B. Sivakumar, G.R. Kumar, S.G. Raj, R. Mohan, J. Cryst. Growth 310, 1182–1186 (2008)

    Article  Google Scholar 

  2. A.H. Reshak, G. Lakshminarayana, H. Kamarudin, I.V. Kityk, S. Auluck, J. Berdowski, Z. Tylczynski, J. Mater. Sci.: Mater. Electron. 23, 1922–1931 (2012)

    Google Scholar 

  3. N. Grosser, S. Oberle, G. Berndt, K. Erdmann, A. Hemmerle, H. Schröder, Biochem. Biophys. Res. Commun. 314, 351–355 (2004)

    Article  Google Scholar 

  4. H. Abe, E. Okuma, H. Amano, H. Noda, K. Watanabe, Comp. Biochem. Physiol. A: Mol. Integr. Physiol. 123, 55–59 (1999)

    Article  Google Scholar 

  5. G.M. Day, T.G. Cooper, CrystEngComm 12, 2443–2453 (2010)

    Article  Google Scholar 

  6. C. Razzetti, M. Ardoino, L. Zanotti, M. Zha, C. Paorici, Cryst. Res. Technol. 37, 456–465 (2002)

    Article  Google Scholar 

  7. E.C. Kendall, B.F. McKenzie, Org. Synth. 9, 4 (1929)

    Article  Google Scholar 

  8. D.L. Nelson, M.M. Cox, Lehninger Principles of Biochemistry, 5th edn. (W. H. Freeman, New York, 2008)

    Google Scholar 

  9. G. Bratzel, M.J. Buehler, J. Mech. Behav. Biomed. Mater. 7, 30–40 (2012)

    Article  Google Scholar 

  10. A.H. Reshak, S. Auluck, D. Stys, I.V. Kityk, H. Kamarudin, J. Berdowski, Z. Tylczynski, J. Mater. Chem. 21, 17219 (2011)

    Article  Google Scholar 

  11. Z.P. Zheng, W.H. Fan, J. Biol. Phys. 38, 405 (2012)

    Article  Google Scholar 

  12. T. Fukuyama, K. Matsuo, K. Gekko, J. Phys. Chem. A 109, 6928 (2005)

    Article  Google Scholar 

  13. S.G. Stepanian, I.D. Reva, E.D. Radchenko, L. Adamowicz, J. Phys. Chem. A 102, 4623 (1998)

    Article  Google Scholar 

  14. A. Asthagiri, R.M. Hazen, Mol. Simul. 33, 343 (2007)

    Article  Google Scholar 

  15. T.S. Xavier, P.T.M. Kenny, D. Manimaran, I.H. Joe, Spectrochim. Acta Mol. Biomol Spectrosc. 145, 523 (2015)

    Article  Google Scholar 

  16. M. Petersen, F. Wagner, L. Hufnagel, M. Scheffler, P. Blaha, K. Schwarz, Comput. Phys. Commun. 126, 294 (2000)

    Article  Google Scholar 

  17. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, Wien2k—An Augmented Plane Wave Plus Local Orbital Program for Calculating the Crystal Properties (Vienna University of Technology, Austria, 2001)

    Google Scholar 

  18. http://www.gaussian.com/g_prod/g09.htm

  19. J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)

    Article  Google Scholar 

  20. A.G. Petukhov, I.I. Mazin, Phys. Rev. B 67, 153106 (2003)

    Article  Google Scholar 

  21. H.A. Rahnamaye Aliabad, S.M. Hosseini, A. Kompany, A. Youssefi, E.A. Kakhki, Phys. Status Solidi B 246, 1072 (2009)

    Article  Google Scholar 

  22. H.A. Rahnamaye Aliabad, V. Hesam, I. Ahmad, I. Khan, Phys. B 410, 112 (2013)

    Article  Google Scholar 

  23. A.D. Becke, E.R. Johnson, J. Chem. Phys. 124, 221101 (2006)

    Article  Google Scholar 

  24. F. Tran, P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)

    Article  Google Scholar 

  25. H.A. Rahnamaye Aliabad, M. Bazrafshan, H. Vaezi, M. Yousaf, J. Munir, M.A. Saeed, Chin. Phys. Lett. 30, 127101 (2013)

    Article  Google Scholar 

  26. H.A. Rahnamaye Aliabad, Y. Asadi, I. Ahmad, Opt. Mater. 34, 1406 (2012)

    Article  Google Scholar 

  27. H.B. Schlegel, J. Comput. Chem. 3, 214 (1982)

    Article  Google Scholar 

  28. M.W. Ellzy, J.O. Jensen, H.F. Hameka, J.G. Kay, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 59, 2619–2633 (2003)

    Article  Google Scholar 

  29. F.D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944)

    Article  Google Scholar 

  30. K.J. Schwarz, Solid State Chem. 176, 319 (2003)

    Article  Google Scholar 

  31. N. Asakawa, S. Kuroki, H. Kurosu, I. Ando, A. Shoji, T. Ozaki, J. Am. Chem. Soc. 114, 3261–3265 (1992)

    Article  Google Scholar 

  32. P.T.C. Freire, FEA. Melo, JM Filho, RJC Lima, AMR Teixeira. Vib. Spectrosc. 45, 99–102 (2007)

    Article  Google Scholar 

  33. J. Hinze, H.H. Jaffe, J. Am. Chem. Soc. 84, 540–546 (1962)

    Article  Google Scholar 

  34. W. Gordy, W.O. Thomas, J. Chem. Phys. 24, 439–444 (2004)

    Article  Google Scholar 

  35. I. Khan, I. Ahmad, H.A. Rahnamaye Aliabad, S.J. Asadabadi, Z. Ali, M. Maqbool, Comput. Mater. Sci. 77, 145 (2013)

    Article  Google Scholar 

  36. I. Khan, I. Ahmad, H.A. Rahnamaye Aliabad, M. Maqbool, J. Appl. Phys. 112, 073104 (2012)

    Article  Google Scholar 

  37. Z. Ali, S. Ali, I. Ahmad, I. Khan, H.A. Rahnamaye Aliabad, Phys. B 420, 54 (2013)

    Article  Google Scholar 

  38. P.R. Tulip, S.J. Clark, Phys. Rev. B 71, 195117 (2005)

    Article  Google Scholar 

  39. P. Ravindran, A. Delin, R. Ahuja, B. Johansson, S. Auluck, J.M. Wills, O. Eriksson, O. Eriksson, Phy. Rev. B 56, 6851–6861 (1997)

    Article  Google Scholar 

  40. P. Puschnig, C. Ambrosch-Draxl, Phy. Rev. B 66, 165105 (2002)

    Article  Google Scholar 

  41. H. He, R. Orlando, M.A. Blanco, R. Pandey, E. Amzallag, I. Baraille, M. Rérat, Phy. Rev. B 74, 195123 (2006)

    Article  Google Scholar 

  42. Y.Y. Peter, M. Cardona, Fundamentals of Semiconductors: Physics and Materials Properties (Springer, Berlin, 2010)

    Google Scholar 

  43. W.B. Zhang, Q. Qu, P. Zhu, C.H. Lam, J. Mater. Chem. C 3, 12457 (2015)

    Article  Google Scholar 

  44. G. Sandong, J. Semicond. 36, 053002 (2015)

    Article  Google Scholar 

  45. R.F. Egerton, Electron Energy-Loss Spectroscopy in the Electron Microscope, 2nd edn. (Plenum Press, New York, 1996)

    Book  Google Scholar 

  46. R. Egerton, Rep. Prog. Phys. 72, 016502 (2009)

    Article  Google Scholar 

  47. S. Loughin, R. French, L. De Noyer, W. Ching, Y.J. Xu, Phys. D Appl. Phys. 29, 1740 (1996)

    Article  Google Scholar 

  48. C. Ambrosch-Draxl, J.O. Sofo, Comput. Phys. Commun. 175, 1–14 (2006)

    Article  Google Scholar 

Download references

Acknowledgments

The authors are grateful to Professor P. Blaha (at Vienna University of Technology, Austria) for his technical assistance in the use of WIEN2K code also all members of Gaussian 09W code.

Author information

Authors and Affiliations

  1. Department of Physics, Hakim Sabzevari University, Sabzevar, 9617976487, Iran

    H. A. Rahnamaye Aliabad & Z. Mojarradi

  2. Department of Physics, Sakarya University, Serdivan, Sakarya, Turkey

    Battal G. Yalcin

Authors
  1. H. A. Rahnamaye Aliabad
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Z. Mojarradi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Battal G. Yalcin
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to H. A. Rahnamaye Aliabad.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Rahnamaye Aliabad, H.A., Mojarradi, Z. & Yalcin, B.G. DFT studies for optoelectronic properties of pure l-alanine and doped with Li. J Mater Sci: Mater Electron 27, 4887–4897 (2016). https://doi.org/10.1007/s10854-016-4372-1

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10854-016-4372-1

Keywords

Search

Navigation