New candidate to reach Shockley–Queisser limit: The DFT study of orthorhombic silicon allotrope Si(oP32)


Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1016/j.jpcs.2019.109219

Ключевые слова: Allotrope, DFT, Phonon, Shockley–Queisser limit, Silicon

Аннотация: In the present study, the unit cell parameters and atomic coordinates are predicted for the Pbcm orthorhombic structure of Si(oP32) modification. This new allotrope of silicon is mechanically stable and stable with respect to the phonon states. The electronic structure of Si(oP32) is calculated for LDA and HSE06 optimized structureПоказать полностьюs. The band gap value Eg = 1.361 eV predicted for Si(oP32) is extremely close to the Shockley–Queisser limit and it indicates that the Si(oP32) modification is a promising material for efficient solar cells. The frequencies of Raman and Infrared active vibrations is calculated for allotrope Si(oP32). © 2019 Elsevier Ltd

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Журнал: Journal of Physics and Chemistry of Solids

Выпуск журнала: Vol. 137

ISSN журнала: 00223697

Издатель: Elsevier Ltd


  • Oreshonkov A.S. (Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation)
  • Roginskii E.M. (Laboratory of Spectroscopy of Solid State, Ioffe Institute, St. Petersburg, 194021, Russian Federation)
  • Atuchin V.V. (Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk, 630090, Russian Federation, Functional Electronics Laboratory, Tomsk State University, Tomsk, 634050, Russian Federation, Research and Development Department, Kemerovo State University, Kemerovom, 650000, Russian Federation)

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