DFT studies of refractive index of boron-doped diamond
At a Glance
Section titled âAt a Glanceâ| Metadata | Details |
|---|---|
| Publication Date | 2018-06-30 |
| Journal | Photonics Letters of Poland |
| Authors | BartĹomiej Dec, Robert Bogdanowicz |
| Institutions | GdaĹsk University of Technology |
| Citations | 13 |
Abstract
Section titled âAbstractâThe 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, âSelf-Consistent Equations Including Exchange and Correlation Effectsâ, Phys. Rev., vol. 140, no. 4A, pp. A1133-A1138 (1965). CrossRef J. P. Perdew, K. Burke, and M. Ernzerhof, âGeneralized Gradient Approximation Made Simpleâ, Phys. Rev. Lett., vol. 77, no. 18, pp. 3865-3868 (1996). CrossRef Y. Yan, J. Gong, and Z. Zong, âSuperconductivity of p-type diamond (001) and (111) thin films: Ab initio calculationsâ, Thin Solid Films, vol. 518, no. 17, pp. 4989-4996 (2010). CrossRef M. P. Desjarlais, âDensity functional calculations of the reflectivity of shocked xenon with ionization based gap correctionsâ, Contributions to Plasma Physics, vol. 45, no. 3-4, pp. 300-304 (2005). CrossRef L. G. Ferreira, M. Marques, and L. K. Teles, âApproximation to density functional theory for the calculation of band gaps of semiconductorsâ, Physical Review B, vol. 78, no. 12, (2008). CrossRef J. M. Soler et al., âThe SIESTA method for ab initio order- N materials simulationâ, Journal of Physics: Condensed Matter, vol. 14, no. 11, pp. 2745-2779 (2002). CrossRef L. Kleinman and D. M. Bylander, âEfficacious Form for Model Pseudopotentialsâ, Phys. Rev. Lett., vol. 48, no. 20, pp. 1425-1428 (1982). CrossRef Synopsys QuantumWise, Atomistix Toolkit version 2017.12.F. Tran and P. Blaha, âAccurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potentialâ, 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, âEfficient pseudopotentials for plane-wave calculationsâ, 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., âOptical and electrical properties of ultrathin transparent nanocrystalline boron-doped diamond electrodesâ, Optical Materials, vol. 42, pp. 24-34 (2015). CrossRef M. Ficek et al., âOptical and electrical properties of boron doped diamond thin conductive films deposited on fused silica glass substratesâ, Applied Surface Science, vol. 387, pp. 846-856 (2016). CrossRef R. Maezono, A. Ma, M. D. Towler, and R. J. Needs, âEquation of State and Raman Frequency of Diamond from Quantum Monte Carlo Simulationsâ, Phys. Rev. Lett., vol. 98, no. 2, p. 025701 (2007). CrossRef R. Bogdanowicz et al., âOpto-Electrochemical Sensing Device Based on Long-Period Grating Coated with Boron-Doped Diamond Thin Filmâ, J. Opt. Soc. Korea, JOSK, vol. 19, no. 6, pp. 705-710, (2015). CrossRef M. Ficek et al., âLinear antenna microwave chemical vapour deposition of diamond films on long-period fiber gratings for bio-sensing applicationsâ, Opt. Mater. Express, OME, vol. 7, no. 11, pp. 3952-3962 (2017). CrossRef M. Ficek, R. Bogdanowicz, and J. Ryl, âNanocrystalline CVD Diamond Coatings on Fused Silica Optical Fibres: Optical Properties Studyâ, 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, âAb Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fieldsâ, J. Phys. Chem., vol. 98, no. 45, pp. 11623-11627 (1994). CrossRef P. Rivero, W. Shelton, and V. Meunier, âSurface properties of hydrogenated diamond in the presence of adsorbates: A hybrid functional DFT studyâ, Carbon, vol. 110, pp. 469-479 (2016). CrossRef