Structural and electronic properties of hexagonal MXH (M = C, Si, Ge and Sn; X = N, P, As and Sb) monolayers: A first-principles prediction

In this work, a novel structure based on hydrogenation of group-IV and V has been proposed. The hydrogen atom bonds to either of two elements at buckled hexagonal IV-V monolayer. The phonon dispersion confirms the stability of these monolayers and elasticity coefficients demonstrate that these monolayers are hard materials. The hydrogen atom has the ability to bond with both group-IV and V elements to create two different a and 6 structures, respectively. These two phases contain different mechanical and electronic properties. First, the structural and mechanical properties of a and 6 structures are explored. The band structure of these two configurations demonstrates both direct and indirect bandgap at a wide range. The projected density of state displays the contribution of all three elements at conduction and valence bands. In the following, the electronic properties such as bandgap, effective mass, and mobility are investigated. The charge density has been studied to find the charge distribution.

Automated summary

In this work, a novel structure based on hydrogenation of group-IV and V is proposed. It is found that the structures formed by the hydrogen atom bonding to these elements exhibit different mechanical and electronic properties, with stable phonon dispersion and characteristics of hard materials.