Anisotropic charge transport in 1D and 2D BeN4 and MgN4 nanomaterials: A first-principles study

Abstract

Low-dimensional Dirac materials have a great potential for practical applications due to their exceptional electronic properties and large surface to volume ratio. Here, we use density functional theory calculations in combination with nonequilibrium Green’s functional formalism to study the ballistic transport properties of recently synthesized single layer BeN4 [Bykov et al., Phys. Rev. Lett. 126 (2021) 175501] and dynamically stable MgN4 [Mortazavi et al., Materials Today Nano 15 (2021) 100125]. We found that these new types of 2D Dirac material show strongly anisotropic electronic transport with current along the armchair direction being significantly larger than in the zig-zag direction. Such in-plane anisotropic electronic transport properties of the materials originate from lattice direction-dependent electron localizations and electrostatic potential variations. Anisotropic charge transport is also obtained for BeN4 nanotube structures. MgN4 sample shows larger current as compared to BeN4 which indicates the possibility of increasing the conductance of BeN4 by replacing Be atoms on the polymeric nitrogen chains with other metal atoms. These findings can be of practical interest in exploring the potential of this novel type of 2D materials for the development of anisotropic multifunctional electronic devices.