Two-dimensional hexagonal CrN with promising magnetic and optical properties: A theoretical prediction

Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1039/c6nr07790k

Аннотация: Half-metallic ferromagnetic materials with planar forms are promising for spintronics applications. A wide range of 2D lattices like graphene, h-BN, transition metal dichalcogenides, etc. are non-magnetic or weakly magnetic. Using first principles calculations, the existence of graphene-like hexagonal chromium nitride (h-CrN) with an almost flat atomically thin structure is predicted. We find that freestanding h-CrN has a 100% spin-polarized half-metallic nature with possible ferromagnetic ordering and a high rate of optical transparency. As a possible method for stabilization and synthesis, deposition of h-CrN on 2D MoSe2 or on MoS2 is proposed. The formation of composites retains the half-metallic properties and leads to the reduction of spin-down band gaps to 1.43 and 1.71 eV for energetically favorable h-CrN/MoSe2 and h-CrN/MoS2 configurations, respectively. Calculation of the dielectric functions of h-CrN, h-CrN/MoSe2 and h-CrN/MoS2 exhibit the high transparency of all three low-dimensional nanomaterials. The honeycomb CrN may be considered as a promising fundamental Half-2D material for a variety of potential applications of critical importance.

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Издание

Журнал: NANOSCALE

Выпуск журнала: Vol. 9, Is. 2

Номера страниц: 621-630

ISSN журнала: 20403364

Место издания: CAMBRIDGE

Издатель: ROYAL SOC CHEMISTRY

Авторы

  • Kuklin Artem V. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia; Kyungpook Natl Univ, Dept Chem, 80 Daehakro, Daegu 41566, South Korea)
  • Kuzubov Alexander A. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia; LV Kirenskii Inst Phys, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia)
  • Kovaleva Evgenia A. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia)
  • Mikhaleva Natalya S. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia)
  • Tomilin Felix N. (Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia; LV Kirenskii Inst Phys, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia)
  • Lee Hyosun (Kyungpook Natl Univ, Dept Chem, 80 Daehakro, Daegu 41566, South Korea)
  • Avramov Pavel V. (Kyungpook Natl Univ, Dept Chem, 80 Daehakro, Daegu 41566, South Korea)

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