Ab-initio study of electrical and optical properties of allylamine

Abstract

The Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule and bulk configuration shows great agreement between them, therefore we calculated refractive index which showed even better agreement with experimental data. Full Text: PDF ReferencesW. Kohn and L. J. Sham, 'Self-Consistent Equations Including Exchange and Correlation Effects', Phys. Rev., vol. 140, no. 4A, pp. A1133–A1138, Nov. 1965. CrossRef J. P. Perdew, K. Burke, and M. Ernzerhof, 'Generalized Gradient Approximation Made Simple', Phys. Rev. Lett., vol. 77, no. 18, pp. 3865–3868, Oct. 1996. CrossRef L. G. Ferreira, M. Marques, and L. K. Teles, 'Approximation to density functional theory for the calculation of band gaps of semiconductors', Physical Review B, vol. 78, no. 12, Sep. 2008. CrossRef L. G. Ferreira, M. Marques, and L. K. Teles, 'Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors', AIP Advances, vol. 1, no. 3, p. 032119, Aug. 2011. CrossRef M. Schlipf and F. Gygi, 'Optimization algorithm for the generation of ONCV pseudopotentials', Computer Physics Communications, vol. 196, pp. 36–44, Nov. 2015. CrossRef P. Prayongpan and C. Michael Greenlief, 'Density functional study of ethylamine and allylamine on Si(100)-2×1 and Ge(100)-2×1 surfaces', Surface Science, vol. 603, no. 7, pp. 1055–1069, Apr. 2009. CrossRef M. T. van Os, B. Menges, R. Foerch, G. J. Vancso, and W. Knoll, 'Characterization of Plasma-Polymerized Allylamine Using Waveguide Mode Spectroscopy', Chemistry of Materials, vol. 11, no. 11, pp. 3252–3257, Nov. 1999. CrossRef J. Zeng, R.-Q. Zhang, and H. Treutlein, Quantum Simulations of Materials and Biological Systems. Springer Science & Business Media, 2012. CrossRef I. Del Villar, I. R. Matias, and F. J. Arregui, 'Enhancement of sensitivity in long-period fiber gratings with deposition of low-refractive-index materials', Optics Letters, vol. 30, no. 18, p. 2363, Sep. 2005. CrossRef D. Nidzworski et al., 'A rapid-response ultrasensitive biosensor for influenza virus detection using antibody modified boron-doped diamond', Sci Rep, vol. 7, Nov. 2017. CrossRef Synopsys QuantumWise, Atomistix Toolkit version 2018.06 .D. C. Liu and J. Nocedal, 'On the limited memory BFGS method for large scale optimization', Mathematical Programming, vol. 45, no. 1–3, pp. 503–528, Aug. 1989. CrossRef K. F. Garrity, J. W. Bennett, K. M. Rabe, and D. Vanderbilt, 'Pseudopotentials for high-throughput DFT calculations', Computational Materials Science, vol. 81, pp. 446–452, Jan. 2014. CrossRef Yu Cai, T. Zhang, A. B. Anderson, J. C. Angus, L. N. Kostadinov, and T. V. Albu, 'The origin of shallow n-type conductivity in boron-doped diamond with H or S co-doping: Density functional theory study', Diamond and Related Materials, vol. 15, no. 11, pp. 1868–1877, Nov. 2006. CrossRef