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

Номера страниц: 109219

ISSN журнала: 00223697

Издатель: Elsevier Ltd


  • Oreshonkov A.S. (RAS, Lab Mol Spect, Kirensky Inst Phys Fed Res Ctr, SB,KSC, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Krasnoyarsk 660041, Russia)
  • Roginskii E.M. (Ioffe Inst, Lab Spect Solid State, St Petersburg 194021, Russia)
  • Atuchin V.V. (RAS, Inst Semicond Phys, Lab Opt Mat & Struct, SB, Novosibirsk, Russia; Tomsk State Univ, Funct Elect Lab, Tomsk 634050, Russia; Kemerovo State Univ, Dept Res & Dev, Kemerovom 650000, RussiaArticle)

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