Two-dimensional hexagonal CrN with promising magnetic and optical properties: A theoretical prediction
Kuklin, A. V.
Kuzubov, A. A.
Kovaleva, E. A.
Mikhaleva, N. S.
Tomilin, F. N.
Avramov, P. V.
Институт цветных металлов и материаловедения
Кафедра физической и неорганической химии
Journal Quartile in Scopus:Q1
Journal Quartile in Web of Science:Q1
Bibliographic Citation:Kuklin, A. V. Two-dimensional hexagonal CrN with promising magnetic and optical properties: A theoretical prediction [Текст] / A. V. Kuklin, A. A. Kuzubov, E. A. Kovaleva, N. S. Mikhaleva, F. N. Tomilin, Lee Hyosun, P. V. Avramov // Nanoscale. — 2017. — Т. 9. — С. 621-630
Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала.
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 2D material for a variety of potential applications of critical importance.