Structural, electronic, dynamical, and optical properties of inorganic and hybrid azugraphene-like structures

Abstract

We investigate the structural, electronic, dynamical, and optical properties of four azugraphene-like monolayers, comprising two purely inorganic structures and two hybrid boron carbon nitride (BCN) systems. First-principles calculations were performed to obtain structural and dynamical properties, as well as to investigate the electronic and optical behavior of the structures. Formation energy results reveal that these novel materials have low energy under favorable conditions. Molecular dynamics simulations at an average temperature of 300 K indicates that the proposed structures can withstand thermal fluctuations, highlighting their potential stability under ambient conditions. Phonon calculations further show that one of the structures exhibited negative frequency modes along the entire k-path, being therefore unstable. The materials are also estimated to have high carrier mobilities, ranging from $\sim 10^2$ to $\sim 10^4$ cm${}^2$/V s in the stable cases. Our optical results show that inorganic structures have no significant optical activity in the infrared and visible regions of the spectrum, while for hybrid structures, the activity starts in the visible range. Furthermore, all structures exhibited reflectance below 7% across the investigated energy range.