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Empirical relation between Pauling electronegativity and self-energy cutoffs in local-density approximation-1/2 quasi-particle approach applied to the calculation of band gaps of binary compound semiconductors

Published online by Cambridge University Press:  05 May 2016

Mauro Ribeiro Jr.
Mauro Ribeiro Jr.*
Affiliation:
Office of Operational Research for Business Intelligence & Technology, Principal Office, 412N Main St., STE100, 82834 Buffalo, USA
*
Address all correspondence to Mauro Ribeiro, Jr. at ribeiro.jr@oorbit.com.br

Abstract

The local-density approximation (LDA)-1/2 technique has been successfully applied to surmount current limitations in density-functional theory to determine excited-states properties of solids via LDAs to the exchange-correlation functional. The main task to properly apply this technique is to choose the “cut-off” radius to truncate the long-ranged self-energy function, originated by the procedure of removing the spurious self-energy of electrons (and/or holes). The usual procedure is by choosing an extreme of the variation of the band gap as a function of this cutoff. This work examines the relationship between that cut-off parameter and the electronegativity difference between cation and anion in binary compounds calculated self-consistently with LDA-1/2.

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Type
Research Letters
Information
MRS Communications , Volume 6 , Issue 2 , June 2016 , pp. 99 - 103
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Copyright
Copyright © Materials Research Society 2016 

References

1. Piprek, J.: Blue light emitting diode exceeding 100% quantum efficiency. Phys. Status Solidi – Rapid Res. Lett. 8, 424 (2014).Google Scholar
2. Li, T., Mastro, M. and Dadgar, A.: III–V Compound Semiconductors: Integration with Silicon-Based Microelectronics (CRC Press, New York, 2011).Google Scholar
3. Vu, T.T. ed.: Compound Semiconductor Integrated Circuits (World Scientific, New Jersey, London, Singapore, Hong Kong, 2003).Google Scholar
4. Mokkapati, S. and Jagadish, C.: III–V compound SC for optoelectronic devices. Mater. Today 12, 22 (2009).Google Scholar
5. Jones, A.C. and O'Brien, P.: CVD of Compound Semiconductors: Precursor Synthesis, Development and Applications (VCH Verlagsgesellschaft mbH, Weinheim, New York, Basel, Cambridge, Tokyo, 1997).CrossRefGoogle Scholar
6. Moutanabbir, O. and Gösele, U.: Heterogeneous integration of compound semiconductors. Annu. Rev. Mater. Res. 40, 469 (2010).Google Scholar
7. Hohenberg, P. and Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136, B864–B871 (1964).Google Scholar
8. Kohn, W. and Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965).Google Scholar
9. Scuseria, G.E. and Staroverov, V.N.: Progress in the development of exchange-correlation functional. In Theory and Applications of Computational Chemistry – the First Forty Years, edited by Dykstra, Clifford E., Frenking, Gernot, Kim, Kwang S. and Scuseria, Gustavo E. (Elsevier, 2005), chap. 24.Google Scholar
10. Da Silva, E.C.F., Dietl, T., Dobrowolski, W.D., Gutowski, J., Hönerlage, B., Matsukura, F., Meyer, B.K., Ohno, H., Sebald, K., Story, T., Strauch, D. and Voss, T.: In New Data and Updates for IV–IV, III–V, II–VI, I–VII Compounds, their Mixed Crystals and Diluted Magnetic, edited by Rössler, U., Nandolt-Börnstein – Numerical Data and Functional Relationships in Science and Technology, Group III, Volume 44 – Condensed Matter, Subvolume D (Springer, Berlin–Heildelberg–New York, 2011).Google Scholar
11. Jones, R.O.: Density functional theory: its origins, rise to prominence, and future. Rev. Mod. Phys. 87, 897 (2015).Google Scholar
12. Fiolhais, C., Nogueira, F. and Marques, M. ed.: A Primer in Density Functional Theory, 1st ed. (Springer, New York, 2002).Google Scholar
13. Perdew, J.P. and Levy, M.: Physical content of the exact Kohn–Sham orbital energies: band gaps and derivative discontinuities. Phys. Rev. Lett. 51, 1881 (1983).Google Scholar
14. Sham, L.J. and Schlüter, M.: Density-functional theory of the energy gap. Phys. Rev. Lett. 51, 1888 (1983).CrossRefGoogle Scholar
15. Onida, G., Reining, L. and Rubio, A.: Electronic excitations: density-functional versus many-body Green's-function approaches. Rev. Mod. Phys. 74, 601 (2002).CrossRefGoogle Scholar
16. Cohen, A.J., Mori-Sánchez, P. and Yang, W.: Insights into current limitations of density functional theory. Science 321, 792 (2008).Google Scholar
17. Ferreira, L.G., Marques, M. and Teles, L.: Approximation to density functional theory for the calculation of band gaps of semiconductors. Phys Rev. B 78, 125116 (2008).Google Scholar
18. Janak, J.F.: Proof that ∂E/∂ n i = ε in density-functional theory. Phys. Rev. B 18, 7165 (1978).Google Scholar
19. Slater, J.C. and Johnson, K.H.: Self-consistent-field Xα cluster method for polyatomic molecules and solids. Phys. Rev. B 5, 844 (1972).Google Scholar
20. Ribeiro, M. Jr., Fonseca, L.R.C. and Ferreira, L.G.: Accurate prediction of the Si/SiO2 interface band offset using the self-consistent ab initio DFT/LDA-1/2 method. Phys. Rev. B (Rapid Commun.) 79, 241312 (2009).Google Scholar
21. Harris, J.: Simplified method for calculating the energy of weakly interacting fragments. Phys. Rev. B 31, 1770 (1985).Google Scholar
22. Ribeiro, M. Jr., Fonseca, L. and Ferreira, L.G.: First-principles calculation of the AlAs/GaAs interface band structure using a self-energy-corrected local density approximation. Europhys. Lett. 94, 27001 (2011).CrossRefGoogle Scholar
23. Ribeiro, M. Jr. and Shevlin, S.: Self-energy corrected ab initio simulation of the photo-catalytic material nitrogen doped rutile TiO2 . Sci. Adv. Mater. 7, 623–630 (2015).Google Scholar
24. Ribeiro, M. Jr., Ferreira, L.G., Fonseca, L.R.C. and Ramprasad, R.: CdSe/CdTe interface band gaps and band offsets calculated using spin–orbit and self-energy corrections. Mater. Sci. Eng. B 177, 1460–1464 (2012).Google Scholar
25. Ribeiro, M. Jr.: Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort. J. Appl. Phys. 117, 234302 (2015).Google Scholar
26. Ribeiro, M. Jr.: Ab initio energy gap calculations of ZnO nanowires based on LDA-1/2 approach. Nanosci. Nanotechnol. – Asia 4, 124 (2014).Google Scholar
27. Ribeiro, M. Jr. and Marques, M.: Theoretical study of InN/GaN short period superlattices to mimic disordered alloys. J. Appl. Phys. 115, 223708 (2014).Google Scholar
28. Ribeiro, M. Jr.: Quasiparticle theoretical characterization of electronic and optical properties of the photocatalytic material Ti3−δO4N. J. Mater. Res. 30, 2934 (2015).Google Scholar
29. Ribeiro, M. Jr.: Application of the GGA-1/2 excited-state correction method to p-electron defective states: the special case of nitrogen-doped TiO2 . Can. J. Phys. 93, 261 (2015).Google Scholar
30. Küfner, S., Schleife, A., Höffling, B. and Bechstedt, F.: Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2 . Phys. Rev. B 86, 075320 (2012).Google Scholar
31. Kresse, G. and Furthmüller, J.: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15 (1996).Google Scholar
32. Kresse, G. and Joubert, D.: From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758 (1999).Google Scholar
33. Ceperley, D.M. and Alder, B.J.: Ground state of the electron gas by a Stochastic method. Phys. Rev. Lett. 45, 566 (1980).CrossRefGoogle Scholar
34. Monkhorst, H.J. and Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976).Google Scholar
35. Pauling, L.: Nature of the Chemical Bond (Cornell University Press, New York, 1960), p. 99.Google Scholar