Structural stability of single-layer PdSe2with pentagonal puckered morphology and its nanotubes


Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1039/d0cp00979b

Аннотация: Two-dimensional (2D) materials have gained a lot of attention being a new class of materials with unique properties that could influence future technologies.Concomitant computational design and discovery of new two-dimensional materials have therefore become a significant part of modern materials research. The stability of these prПоказать полностьюedicted materials has emerged as the main issue due to drawbacks of the periodic boundary condition approximation that allow one to pass common criteria of stability. Here, based on first-principle calculations, we demonstrate structural stability and instability of several recently proposed 2D materials with pentagonal morphology including the experimentally exfoliated single-layer PdSe2. It is found that an appropriate orientation of the central Pd sublattice with respect to Se2dimers effectively compensates all mechanical stress and preserves the planar structure of the PdSe2nanoclusters, while the flakes of all other materials having pentagonal morphology exhibit non-zero curvature induced by excessive interatomic forces. The relative energies of the PdSe2monolayer and nanotubes per formula unit also confirm that the planar monolayer is a global energy minimum. Like the monolayer, (n,0) PdSe2tubes are indirect band gap semiconductors with similar band gaps, while (n,n) tubes reveal indirect-direct band gap transitions following the increase of the tube diameter. Small strain energies of large diameter tubes propose their possible experimental realization for various optoelectronic applications. © the Owner Societies 2020

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Журнал: Physical Chemistry Chemical Physics

Выпуск журнала: Vol. 22, Is. 16

Номера страниц: 8289-8295

ISSN журнала: 14639076

Издатель: Royal Society of Chemistry


  • Kuklin A.V. (Krasnoyarsk%660041%Russian Federation%Division of Theoretical Chemistry and Biology%School of Engineering Sciences in Chemistry%Biotechnology and Health%KTH Royal Institute of Technology%Stockholm%10691%Sweden)
  • Agren H. (Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, Stockholm, 10691, Sweden, Federal Siberian Research Clinical Centre under FMBA of Russia, Krasnoyarsk, 660037, Russian Federation, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, China)
  • Avramov P.V. (Department of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea)

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