title: Two-dimensional hexagonal CrN with promising magnetic and optical properties: A theoretical prediction.
abstract: 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 MoSe2or on MoS2is 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/MoSe2and h-CrN/MoS2configurations, respectively. Calculation of the dielectric functions of h-CrN, h-CrN/MoSe2and h-CrN/MoS2exhibit 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.
authors.affiliation: Siberian Federal University, 79 Svobodny pr., Krasnoyarsk 660041, Russia. alexxkuzubov@gmail.com and Department of Chemistry, Kyungpook National University, 80 Daehakro, Bukgu, Daegu 41566, Republic of Korea.
authors.forename: Artem V
authors.identifier: http://orcid.org/0000-0002-9371-6213
authors.initials: AV
authors.lastname: Kuklin
authors.affiliation: Siberian Federal University, 79 Svobodny pr., Krasnoyarsk 660041, Russia. alexxkuzubov@gmail.com and L.V. Kirensky Institute of Physics, 50/38 Akademgorodok, Krasnoyarsk 660036, Russia.
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Kuzubov
authors.affiliation: Siberian Federal University, 79 Svobodny pr., Krasnoyarsk 660041, Russia. alexxkuzubov@gmail.com.
authors.forename: Evgenia A
authors.identifier: http://orcid.org/0000-0002-8008-0906
authors.initials: EA
authors.lastname: Kovaleva
authors.affiliation: Siberian Federal University, 79 Svobodny pr., Krasnoyarsk 660041, Russia. alexxkuzubov@gmail.com.
authors.forename: Natalya S
authors.initials: NS
authors.lastname: Mikhaleva
authors.affiliation: Siberian Federal University, 79 Svobodny pr., Krasnoyarsk 660041, Russia. alexxkuzubov@gmail.com and L.V. Kirensky Institute of Physics, 50/38 Akademgorodok, Krasnoyarsk 660036, Russia.
authors.forename: Felix N
authors.initials: FN
authors.lastname: Tomilin
authors.affiliation: Department of Chemistry, Kyungpook National University, 80 Daehakro, Bukgu, Daegu 41566, Republic of Korea.
authors.forename: Hyosun
authors.initials: H
authors.lastname: Lee
authors.affiliation: Department of Chemistry, Kyungpook National University, 80 Daehakro, Bukgu, Daegu 41566, Republic of Korea.
authors.forename: Pavel V
authors.initials: PV
authors.lastname: Avramov