New stable inorganic BX (X= P, As, Sb) biphenylene and graphenylene monolayers: A first-principles investigation

Abstract

Porous two-dimensional (2D) materials with semiconducting property are promising candidates for a variety of multifunctional energy harvesting applications. Motivated by the successful synthesis of porous organic biphenylene and graphenylene materials, herein, we demonstrate the ground-state properties of a new family of b-BX and g-BX monolayers inorganic biphenylene and graphenylene monolayers using first-principles calculations based on density functional theory. Stability tests show that the b-BX and g-BX monolayers are energetically, mechanically, dynamically, and thermally stable. Moreover, g-BX (X = As, Sb) monolayers are auxetic 2D materials. According to the HSE06 electronic band structure results, these monolayers of b-BX and g-BX exhibit moderate and wide indirect bandgap semiconducting properties. These novel ground state properties of b-BX and g-BX monolayers demonstrate their aforementioned potential applications in addition to optoelectronic, thermoelectric, and flexible electronics. Besides all these newly proposed b-BX and g-BX monolayers expand the family of inorganic biphenylene and graphenylene non-magnetic materials.