مقالۀ پژوهشی: بررسی ویژگی‌های اپتیکی ترکیب گالیم فسفید در دو فاز بلندروی و سینابار

نوع مقاله : مقاله پژوهشی

نویسندگان

1 استاد، گروه فیزیک، دانشکده علوم، دانشگاه شهید چمران اهواز، اهواز، ایران

2 دانش‌آموختۀ کارشناسی ارشد، گروه فیزیک، دانشکده علوم، دانشگاه شهید چمران اهواز، اهواز، ایران

چکیده

در این مقاله ویژگی‌های اپتیکی ترکیب GaP در فازهای مختلف بررسی شده است. محاسبات با استفاده از روش شبه­پتانسیل، در چارچوب نظریه تابعی چگالی و با استفاده از کد محاسباتی PWscf انجام شده است. ‌پتانسیل‌های مورد استفاده با شرایط بار پایسته ساخته شده‌اند و تابع تبادلی- همبستگی آن‌ها از نوع GGA می­باشد. نتایج بدست آمده از ویژگی­های اپتیکی در دو فاز بلندروی و سینابار نشان­دهنده هماهنگی ساختار نواری با سهم موهومی تابع دی­الکتریک و هم چنین برابری تقریبی شکاف نواری با شکاف اپتیکی است. ضرائب شکست به دست آمده از سهم حقیقی تابع دی­الکتریک در فاز بلندروی برابر 306/3 و در فاز سینابار به ترتیب در دو راستای xx و zz برابر با 808/3 و 235/4 می­باشند.

کلیدواژه‌ها

موضوعات


عنوان مقاله [English]

Research Paper: Investigation of Optical properties of Gallium Phosphide in Two Phases of Zincblend and Cinnabar

نویسندگان [English]

  • Hamdollah Salehi 1
  • Shiva Mokhavat 2
1 Professor, Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
2 M. Sc. Graduate, Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
چکیده [English]

In this paper, the optical properties of GaP in different phases have been investigated. The calculations were performed by using pseudopotential in the framework of density functional theory and using the PWscf code. The pseudopotentials applied here are generated using norm-conserving conditions within GGA for the exchange-correlation function. The optical properties of the Zincblend and Cinnabar phases reveal the conformity between the band structure and the imaginary part of the dielectric function, and the band gap and optical gap are almost equal. The refractive index obtained from the real part of the dielectric function in Zincblend is 3.306 and in the Cinnabar phase is 4.235 and 3.808 in the x and z directions, respectively.

کلیدواژه‌ها [English]

  • Gallium Phosphide
  • Density Functional Theory
  • Optical Properties
  • Quantum Espresso
[1] Arbouche. O, Belgoumène. B, Soudini. B, Azzaz. Y, Bendaoud. H, and Amara. K, "First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP)," Computational Materials Science, 47, 685-692, 2010.
[2] Car. R, and Parrinello. M, "Unified Aproach for Molecular Dynamics and Density Functional Theory," Phys. Rev. Lett. 55, 2471-2474,1985.
[3] Li. L, Jian-Jun.W, Xin-You.A, Xue-Min.W, Hui-Na. L, and Wei-Dong.W, "Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory, " Chinese Physics. B, 20, 106201, 2011.
[4] Adachi.S, "properties of Group-IV, III-V and II-VI semiconductors, " Wiley series in materials for electronic and optoelectronic application, 15, 2005.
[5] Born.M, and Oppenheimer. R. J, "Max Born and his legacy to condensed matter physics," Ann. Phys, 84 ,547,1927.
[6] Marica. R. S, and Stuart. P. B, "Solid State Physics," Gordon and Breach Science Publishers, 2000.
[7] Oppel. M, "DFT–Density functional theory," 2002.
[8] Ding. V, "FP-LMTO PLW- Calculations of Electronic Band Structure for LED Materials: Gallium Phosphide, Zinc Selenide, and Boron Nitride," Valerie Ding, Summa Academy North Beaverton, Oregon
[9] Vaclavik. J, and Vapenka. D, "Gallium Phosphide as a material for visible and infrared optics, " in:  EPJ Web of Conferences, EDP Sciences, 00028 ,2013.
[10] Wang. B. P, Zhang. Z. C, and Zhang. N, "Fabrication and optical properties of gallium phosphide nanoparticulate thin film," Solid State Sciences, 12, 1188-1191 ,2010.
[11] Belacel. R, Djoudi. L and et al, "Investigation on structural, electronic, optical and elastic properties of thallium phosphide and gallium phosphide binary compounds and their ternary alloys and superlattices," Computational Condensed Matter16, e00344, 2018.
[12] Shakil. M , and et al, "Theoretical study of structural,electronic and optical properties of InxGa1-xN  alloys," optic, 2018.
[13] Benalia, S., M. Merabet, D. Rached, Y. Al-Douri, B. Abidri, R. Khenata, and M. Labair. "Band gap behavior of scandium aluminum phosphide and scandium gallium phosphide ternary alloys and superlattices," Materials Science in Semiconductor Processing 31, 493-500, 2015.
[14] Bruno. C, Silva. D, Odilon. D. D , Hélio. T, Mauricio. M, and et al, "Optical Absorption Exhibits Pseudo-Direct Band Gap of Wurtzite Gallium Phosphide," Scientific Reports10, 7904-11, 2020.
[15] Dresselhaus. M, "Optical properties of solids," Proceedings of the International School of Physics ,1966.
[16] Javdani. Z, "Investigation of magnetic and structural propertice of Mono Ferrite Strontium using density functional theory," MSC Theses, ShahidChamran University of Ahvaz, 2013.
[17] Koch. S. S. W., "Quantum theory of the optical and electronic properties of semiconductors," World scientific, 1994.
[18] Toulabi N., "Investigation of electeronia and dynamic of InP by using pseudopotential method," MSC Theses, ShahidChamran University of Ahvaz, 2010.
[19] Ousaf. M, Saeed. M, Ahmed. R, Alsardia. M, Isa. A. R. M., and Shaari. A, "An Improved Study of Electronic Band Structure and Optical Parameters of X-Phosphides (X= B, Al, Ga, In)." by Modified Becke—Johnson Potential," Communications in Theoretical Physics, 58, 777, 2012.
[20] Jiao. Z. Y, Ma.S.H, and Guo. Y. L, "Simulation of optical function for phosphide crystals following the DFT band structure calculations," Computational and Theoretical Chemistry, 970, 79-84, 2011.