scholarly journals Ab-initio study of electrical and optical properties of allylamine

2018 ◽  
Vol 10 (3) ◽  
pp. 94 ◽  
Author(s):  
Bartłomiej Dec ◽  
Robert Bogdanowicz ◽  
Krzysztof Pyrchla
Keyword(s):  
Density Functional Theory ◽  
Refractive Index ◽  
Optical Properties ◽  
Density Functional ◽  
Band Gaps ◽  
Functional Study ◽  
Boron Doped Diamond ◽  
Electrical And Optical Properties ◽  
Functional Theory ◽  
Boron Doped

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

scholarly journals DFT studies of refractive index of boron-doped diamond

2018 ◽  
Vol 10 (2) ◽  
pp. 39 ◽  
Author(s):  
Bartłomiej Dec ◽  
Robert Bogdanowicz
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Fused Silica ◽  
Band Gaps ◽  
Optical And Electrical Properties ◽  
Boron Doped Diamond ◽  
Functional Theory ◽  
Long Period ◽  
Boron Doped

The density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performance-accuracy method for calculation of such materials. Leading method used in calculation was used meta-GGA with Fritz-Haber Institute pseudopotential. 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 (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 (1996). CrossRef Y. Yan, J. Gong, and Z. Zong, "Superconductivity of p-type diamond (001) and (111) thin films: Ab initio calculations", Thin Solid Films, vol. 518, no. 17, pp. 4989–4996 (2010). CrossRef M. P. Desjarlais, "Density functional calculations of the reflectivity of shocked xenon with ionization based gap corrections", Contributions to Plasma Physics, vol. 45, no. 3–4, pp. 300–304 (2005). 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, (2008). CrossRef J. M. Soler et al., "The SIESTA method for ab initio order- N materials simulation", Journal of Physics: Condensed Matter, vol. 14, no. 11, pp. 2745–2779 (2002). CrossRef L. Kleinman and D. M. Bylander, "Efficacious Form for Model Pseudopotentials", Phys. Rev. Lett., vol. 48, no. 20, pp. 1425–1428 (1982). CrossRef Synopsys QuantumWise, Atomistix Toolkit version 2017.12.F. Tran and P. Blaha, "Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential", Phys. Rev. Lett., vol. 102, no. 22, p. 226401 (2009). CrossRef D. R. Lide, Ed., CRC Handbook of Chemistry and Physics, 83rd Edition, Boca Raton, Fla.: CRC Press, 2002.N. Troullier and J. L. Martins, "Efficient pseudopotentials for plane-wave calculations", Phys. Rev. B, vol. 43, no. 3, pp. 1993–2006 (1991). CrossRef W. A. Harrison, Solid state theory. McGraw-Hill, 1970.M. Sobaszek et al., "Optical and electrical properties of ultrathin transparent nanocrystalline boron-doped diamond electrodes", Optical Materials, vol. 42, pp. 24–34 (2015). CrossRef M. Ficek et al., "Optical and electrical properties of boron doped diamond thin conductive films deposited on fused silica glass substrates", Applied Surface Science, vol. 387, pp. 846–856 (2016). CrossRef R. Maezono, A. Ma, M. D. Towler, and R. J. Needs, "Equation of State and Raman Frequency of Diamond from Quantum Monte Carlo Simulations", Phys. Rev. Lett., vol. 98, no. 2, p. 025701 (2007). CrossRef R. Bogdanowicz et al., "Opto-Electrochemical Sensing Device Based on Long-Period Grating Coated with Boron-Doped Diamond Thin Film", J. Opt. Soc. Korea, JOSK, vol. 19, no. 6, pp. 705–710, (2015). CrossRef M. Ficek et al., "Linear antenna microwave chemical vapour deposition of diamond films on long-period fiber gratings for bio-sensing applications", Opt. Mater. Express, OME, vol. 7, no. 11, pp. 3952–3962 (2017). CrossRef M. Ficek, R. Bogdanowicz, and J. Ryl, "Nanocrystalline CVD Diamond Coatings on Fused Silica Optical Fibres: Optical Properties Study", Acta Physica Polonica A, vol. 127, no. 3, pp. 868–873 (2015). CrossRef P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, "Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields", J. Phys. Chem., vol. 98, no. 45, pp. 11623–11627 (1994). CrossRef P. Rivero, W. Shelton, and V. Meunier, "Surface properties of hydrogenated diamond in the presence of adsorbates: A hybrid functional DFT study", Carbon, vol. 110, pp. 469–479 (2016). CrossRef

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

The origin of shallow n-type conductivity in boron-doped diamond with H or S co-doping: Density functional theory study

2006 ◽  
Vol 15 (11-12) ◽  
pp. 1868-1877 ◽  
Author(s):  
Yu Cai ◽  
Tianhou Zhang ◽  
Alfred B. Anderson ◽  
John C. Angus ◽  
Lubomir N. Kostadinov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Boron Doped Diamond ◽  
Doping Density ◽  
Functional Theory ◽  
Type Conductivity ◽  
Co Doping ◽  
Boron Doped

scholarly journals Structure, electronic and optical properties of chalcopyrite-type nano-clusters XFeY2 (X=Cu, Ag, Au; Y=S, Se, Te): a density functional theory study

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Prabhat Ranjan ◽  
Praveen K. Surolia ◽  
Tanmoy Chakraborty
Keyword(s):  
Density Functional Theory ◽  
Dielectric Constant ◽  
Refractive Index ◽  
Optical Properties ◽  
Solar Cells ◽  
Density Functional ◽  
Energy Gap ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

Abstract Iron-based chalcopyrite materials have diverse applications in solar cells, spintronic, thermoelectric devices, LEDs and medical sciences. In this report we have studied structure, electronic and optical properties of chalcopyrite-type nano-cluster XFeY2 (X=Cu, Ag, Au; Y=S, Se, Te) systematically by using Density Functional Theory (DFT). Our computed HOMO-LUMO energy gap of XFeY2 is in the range of 1.568–3.982 eV, which endorses its potential application in optoelectronic devices and solar cells. The result shows that chalcopyrite-type material AuFeS2 having a star-type structure with point group C2v and sextet spin multiplicity, is the most stable cluster with HOMO-LUMO energy gap of 3.982 eV. The optical properties viz. optical electronegativity, refractive index, dielectric constant, IR and Raman activity of these nano-clusters are also investigated. The result exhibits that HOMO-LUMO energy gap of XFeY2 along with optical electronegativity and vibrational frequency decreases from S to Se to Te, whereas refractive index and dielectric constant increases in the reverse order.

Study of Structural, Electronic and Optical Properties of Lanthanum Doped Perovskite PZT Using Density Functional Theory

2017 ◽  
Vol 864 ◽  
pp. 127-132 ◽  
Author(s):  
N.H. Hussin ◽  
Mohamad Fariz Mohamad Taib ◽  
Mohd Hazrie Samat ◽  
N. Jon ◽  
Oskar Hasdinor Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Refractive Index ◽  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Ferroelectric Materials ◽  
Good Prediction ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties

Ferroelectric materials of lanthanum (La) doped PbZrTiO3 (PLZT) were investigated via first principles study. The structural, electronic and optical properties of PLZT in tetragonal structure (P4mm space group) were performed in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA) methods. The calculated results of structural properties of PLZT were seen to be approximately close to the experimental data. The results of the electronic part were covered with the calculation of energy band gap and density of states (DOS). The highest valence band (VB) which lies at the Fermi level (EF) was dominated by the O 2p at F point. The conduction band (CB) of PLZT occurred at G point, which was primarily dominated by Ti 3d mixed at Pb and La p-state. Whereas the optical part was covered with the refractive index and absorption. The refractive index, n and the extinction coefficient, k were calculated with respect to photon energy. Those results obtained could be such a good prediction in studying parameters and properties of new materials.

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